Metabolite 8-hydroxyclomipramine

Name

8-hydroxyclomipramine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CAS number

Not Available

Weight

Average: 330.852
Monoisotopic: 330.149891075

Chemical Formula

C₁₉H₂₃ClN₂O

InChI Key

PVKACZKLKCTAHR-UHFFFAOYSA-N

InChI

InChI=1S/C19H23ClN2O/c1-21(2)10-3-11-22-18-9-8-17(23)12-15(18)5-4-14-6-7-16(20)13-19(14)22/h6-9,12-13,23H,3-5,10-11H2,1-2H3

IUPAC Name

14-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

SMILES

CN(C)CCCN1C2=CC=C(O)C=C2CCC2=CC=C(Cl)C=C12

Reactions

Clomipramine
8-hydroxyclomipramine
- 8-hydroxyclomipramine
  8-hydroxyclomipramine glucuronide
- 8-hydroxyclomipramine
  8-hydroxydesmethyl clomipramine
  - 8-hydroxydesmethyl clomipramine
    8-hyroxydesmethyl clomipramine glucuronide

External Links

Human Metabolome Database: HMDB0060802
ChemSpider: 9898948
ZINC: ZINC000034646291

Predicted Properties

Property	Value	Source
Water Solubility	0.0975 mg/mL	ALOGPS
logP	4.51	ALOGPS
logP	4.4	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.53	ChemAxon
pKa (Strongest Basic)	9.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.39 m³·mol^-1	ChemAxon
Polarizability	37.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon