Canonical Smiles : Cc1(C2Ccc3(C(C2(Ccc1O)C)Ccc4C3(Ccc5(C4C(Cc5)C(=C)Co)C)C)C)C
Inchi Key : Znuakachfytnfx-Qgtgjcavsa-N
IUPAC : (1R,3Ar,5Ar,5Br,7Ar,9S,11Ar,11Br,13Ar,13Bs)-1-(3-Hydroxyprop-1-En-2-Yl)-3A,5A,5B,8,8,11A-Hexamethyl-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-Hexadecahydrocyclopenta[A]Chrysen-9-Ol
Pubchem ID : 489919
Smiles : C=C(CO)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.38
Volume : 499.598
Density : 0.885
nHA : 2
nHD : 2
nRot : 2
nRing : 5
Max Ring : 21
nHet: 2
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 10
TPSA : 40.46
logS : -4.715
logP: 6.205
logD7.4 : 4.969
ABSORPTION
Caco-2 Permeability : -4.929
MDCK Permeability : 0.0000107098
Pgp-inhibitor : 0.169
Pgp-substrate : 0
HIA : 0.006
F20% : 0.043
F30% : 0.516
DISTRIBUTION
PPB : 0.957157
VD : 1.023
BBB Penetration : 0.914
Fu : 0.0326972
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.455
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.95
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.162
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.835
CYP 3A4 inhibitor : 0.142
CYP 3A4 substrate : 0.508
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MEDICINAL CHEMISTRY
QED : 0.452
SAscore : 4.816
Fsp : 0.933
MCE-18 : 100.793
NPscore : 3.115
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.157
DILI : 0.014
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.215
FDAMDD : 0.849
Skin Sensitization : 0.562
Carcinogencity : 0.014
Eye Corrosion : 0.003
Eye Irritation : 0.139
Respiratory Toxicity : 0.953
Bioconcentration Factor : 3.257
IGC50 : 5.424
LC50FM : 7.03
LC50DM : 6.466
NR-AR : 0.003
NR-AR-LBD: 0.019
NR-AhR : 0
NR-Aromatase : 0.417
NR-ER : 0.259
NR-ER-LBD : 0.82
NR-PPAR-gamma : 0.011
SR-ARE : 0.146
SR-ATAD5 : 0.002
SR-HSE : 0.032
SR-MMP : 0.898
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.922
t1/2 : 0.023
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