Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: 0HB27D5MRW
CAS number: 20780-53-4
InChI Key: AWMVMTVKBNGEAK-QMMMGPOBSA-N
InChI: InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1
IUPAC Name: (2R)-2-phenyloxirane
SMILES: C1O[C@@H]1C1=CC=CC=C1

References

General References

Not Available

External Links

PubChem Compound: 114705
PubChem Substance: 46507332
ChemSpider: 102702
ChEBI: 45389
ChEMBL: CHEMBL1235743
ZINC: ZINC000000901251
PDBe Ligand: RSO

PDB Entries

1pwz

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.26 mg/mL	ALOGPS
logP	1.72	ALOGPS
logP	1.74	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-4.2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	1	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	12.53 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	35.33 m³·mol^-1	Chemaxon
Polarizability	12.94 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	1.0
Blood Brain Barrier	+	0.9735
Caco-2 permeable	+	0.7899
P-glycoprotein substrate	Non-substrate	0.8055
P-glycoprotein inhibitor I	Non-inhibitor	0.9671
P-glycoprotein inhibitor II	Non-inhibitor	0.9578
Renal organic cation transporter	Non-inhibitor	0.8499
CYP450 2C9 substrate	Non-substrate	0.8176
CYP450 2D6 substrate	Non-substrate	0.9055
CYP450 3A4 substrate	Non-substrate	0.7672
CYP450 1A2 substrate	Inhibitor	0.7046
CYP450 2C9 inhibitor	Non-inhibitor	0.7229
CYP450 2D6 inhibitor	Non-inhibitor	0.9463
CYP450 2C19 inhibitor	Inhibitor	0.5337
CYP450 3A4 inhibitor	Non-inhibitor	0.9872
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.5403
Ames test	AMES toxic	0.9106
Carcinogenicity	Non-carcinogens	0.652
Biodegradation	Ready biodegradable	0.7562
Rat acute toxicity	1.8104 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9553
hERG inhibition (predictor II)	Non-inhibitor	0.955

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9300000000-576e978c3f21382a16a1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-9300000000-ea17de55bf8eceb018cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0900000000-f244924f48b70f41d815
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-6900000000-8c2c752cac4bf6f7915e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0900000000-e353020f23432e6ddd84
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-9100000000-eddc7e7f432b2d181103
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-6a5c2530d5c02021dfef
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties