Mrv1718004261813022D          

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M  END
> <DATABASE_ID>
DB11262

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC(CC2=C(O)C(=CC(=C2)C(C)(C)CC(C)(C)C)N2N=C3C=CC=CC3=N2)=C(O)C(=C1)N1N=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

> <INCHI_KEY>
FQUNFJULCYSSOP-UHFFFAOYSA-N

> <FORMULA>
C41H50N6O2

> <MOLECULAR_WEIGHT>
658.891

> <EXACT_MASS>
658.399524874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.79528022924481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2H-1,2,3-benzotriazol-2-yl)-6-{[3-(2H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-4-(2,4,4-trimethylpentan-2-yl)phenol

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
11.839100000000002

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.416382783122991

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.559740829028316

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5407578733061512

> <JCHEM_POLAR_SURFACE_AREA>
101.88000000000001

> <JCHEM_REFRACTIVITY>
220.17180000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisoctrizole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11262

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bisoctrizole

> <SYNONYMS>
Bisoctrizole; MBBT

> <PRODUCTS>
Aqua-fluid; Calming Days Vegan Sunscreen; Emulsion SPF 50+; High Protection Emulsion; High Protection Lotion; High Protection Lotion SPF 50+; High Protection Spray SPF 50+; Kids Spray; Light Shade SPF 50 Derma Defense; Lotion Solaire Corps Fps 30; Melan Sunscreen SPF 50; Moderate Protection Emulsion; OHUI Sun Science Powder Sun Block Natural Skin; Photoderm SPF/fps 40 Spray; Photoderm SPF/fps 50+ CRème; Photoderm SPF/fps 50+ Lait; Roc Minesol Protect Ultra High Protection Suncare Cream SPF 60; Roc Soleil Protexion Daily Anti-ageing Sunscreen; SPF 50; Soleil Protexion Velvet Moisture SPF 30; Soleil Protexion Velvet Moisture SPF 60; Sun Project Skin-relief Suncream; Whoo Gong Jin Hyang Jin Hae Yoon Sun; iUNIK Centella Calming Daily Sunscreen

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