Canonical Smiles : Cc1(Ccc2(Ccc3(C(C2=C1)Ccc4C3(Ccc5C4(Ccc(C5(C)C)O)C)C)C)C)C
Inchi Key : Qmuxvprgnjlgrt-Pntwttaksa-N
IUPAC : (3S,4Ar,6As,6Ar,6Br,8Ar,14Ar,14Br)-4,4,6A,6B,8A,11,11,14B-Octamethyl-1,2,3,4A,5,6,6A,7,8,9,10,13,14,14A-Tetradecahydropicen-3-Ol
Pubchem ID : 122857
Smiles : CC1(C)C=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 490.807
Density : 0.869
nHA : 1
nHD : 1
nRot : 0
nRing : 5
Max Ring : 22
nHet: 1
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 8
TPSA : 20.23
logS : -6.182
logP: 7.637
logD7.4 : 5.764
ABSORPTION
Caco-2 Permeability : -5.1
MDCK Permeability : 0.00000669414
Pgp-inhibitor : 0.095
Pgp-substrate : 0
HIA : 0.05
F20% : 0.583
F30% : 0.92
DISTRIBUTION
PPB : 0.996504
VD : 1.49
BBB Penetration : 0.685
Fu : 0.0248447
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.446
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.968
CYP 2C9 inhibitor : 0.075
CYP 2C9 substrate : 0.478
CYP 2D6 inhibitor : 0.115
CYP 2D6 substrate : 0.78
CYP 3A4 inhibitor : 0.185
CYP 3A4 substrate : 0.537
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.703
Fsp : 0.933
MCE-18 : 102.207
NPscore : 2.949
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 : 0.005
H-HT : 0.208
DILI : 0.008
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.102
FDAMDD : 0.763
Skin Sensitization : 0.032
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.433
Respiratory Toxicity : 0.973
Bioconcentration Factor : 3.323
IGC50 : 5.467
LC50FM : 6.865
LC50DM : 6.641
NR-AR : 0.003
NR-AR-LBD: 0.024
NR-AhR : 0
NR-Aromatase : 0.649
NR-ER : 0.327
NR-ER-LBD : 0.854
NR-PPAR-gamma : 0.172
SR-ARE : 0.177
SR-ATAD5 : 0.002
SR-HSE : 0.036
SR-MMP : 0.833
SR-p53 : 0.005
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 : 10.085
t1/2 : 0.009
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