Canonical Smiles : Cc1C(Ccc2C1(Ccc3C2(Ccc4(C3(Ccc5(C4Cc(Cc5)(C)C)C)C)C)C)C)O
Inchi Key : Xcdqfroeggnaer-Pfoimggjsa-N
IUPAC : (3S,4R,4As,6As,6As,6Br,8Ar,12Ar,14As,14Bs)-4,4A,6A,6B,8A,11,11,14A-Octamethyl-1,2,3,4,5,6,6A,7,8,9,10,12,12A,13,14,14B-Hexadecahydropicen-3-Ol
Pubchem ID : 119242
Smiles : CC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.4
Volume : 493.444
Density : 0.868
nHA : 1
nHD : 1
nRot : 0
nRing : 5
Max Ring : 22
nHet: 1
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 10
TPSA : 20.23
logS : -6.749
logP: 7.636
logD7.4 : 5.746
ABSORPTION
Caco-2 Permeability : -5.114
MDCK Permeability : 0.00000631276
Pgp-inhibitor : 0.053
Pgp-substrate : 0
HIA : 0.061
F20% : 0.58
F30% : 0.959
DISTRIBUTION
PPB : 0.986727
VD : 1.687
BBB Penetration : 0.434
Fu : 0.0199619
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.564
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.972
CYP 2C9 inhibitor : 0.045
CYP 2C9 substrate : 0.384
CYP 2D6 inhibitor : 0.064
CYP 2D6 substrate : 0.703
CYP 3A4 inhibitor : 0.125
CYP 3A4 substrate : 0.476
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MEDICINAL CHEMISTRY
QED : 0.412
SAscore : 4.795
Fsp : 1
MCE-18 : 103.867
NPscore : 2.71
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.117
DILI : 0.015
AMES Toxicity : 0.052
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.498
Skin Sensitization : 0.792
Carcinogencity : 0.008
Eye Corrosion : 0.003
Eye Irritation : 0.488
Respiratory Toxicity : 0.697
Bioconcentration Factor : 2.201
IGC50 : 5.462
LC50FM : 6.708
LC50DM : 6.501
NR-AR : 0.003
NR-AR-LBD: 0.015
NR-AhR : 0
NR-Aromatase : 0.531
NR-ER : 0.339
NR-ER-LBD : 0.762
NR-PPAR-gamma : 0.01
SR-ARE : 0.058
SR-ATAD5 : 0.002
SR-HSE : 0.079
SR-MMP : 0.416
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 19.46
t1/2 : 0.019
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