Canonical Smiles : Cc1(Ccc2(Ccc3(C(=Ccc4C3(Ccc5C4(Ccc(C5(C)C)O)C)C)C2C1)C)C=O)C
Inchi Key : Sthrnddzyfuido-Osqdelbusa-N
IUPAC : (4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carbaldehyde
Pubchem ID : 10321055
Smiles : CC1(C)CCC2(C=O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.37
Volume : 496.961
Density : 0.886
nHA : 2
nHD : 1
nRot : 1
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 8
TPSA : 37.3
logS : -5.236
logP: 6.442
logD7.4 : 5.476
ABSORPTION
Caco-2 Permeability : -5.067
MDCK Permeability : 0.00000871877
Pgp-inhibitor : 0.051
Pgp-substrate : 0
HIA : 0.034
F20% : 0.34
F30% : 0.913
DISTRIBUTION
PPB : 0.86175
VD : 1.082
BBB Penetration : 0.995
Fu : 0.0460707
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.223
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.918
CYP 2C9 inhibitor : 0.129
CYP 2C9 substrate : 0.254
CYP 2D6 inhibitor : 0.591
CYP 2D6 substrate : 0.269
CYP 3A4 inhibitor : 0.674
CYP 3A4 substrate : 0.56
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MEDICINAL CHEMISTRY
QED : 0.342
SAscore : 4.812
Fsp : 0.9
MCE-18 : 102.667
NPscore : 3.329
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.2
DILI : 0.01
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.102
FDAMDD : 0.675
Skin Sensitization : 0.049
Carcinogencity : 0.033
Eye Corrosion : 0.004
Eye Irritation : 0.511
Respiratory Toxicity : 0.977
Bioconcentration Factor : 2.993
IGC50 : 5.303
LC50FM : 6.619
LC50DM : 6.455
NR-AR : 0.012
NR-AR-LBD: 0.068
NR-AhR : 0
NR-Aromatase : 0.715
NR-ER : 0.392
NR-ER-LBD : 0.73
NR-PPAR-gamma : 0.941
SR-ARE : 0.253
SR-ATAD5 : 0.008
SR-HSE : 0.071
SR-MMP : 0.949
SR-p53 : 0.129
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.623
t1/2 : 0.013
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