Canonical Smiles : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C
Inchi Key : FSLPMRQHCOLESF-SFMCKYFRSA-N
IUPAC : (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
Pubchem ID : 73170
Smiles : CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
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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 : 10
TPSA : 20.23
logS : -6.357
logP: 7.352
logD7.4 : 5.667
ABSORPTION
Caco-2 Permeability : -4.953
MDCK Permeability : 0.00000684674
Pgp-inhibitor : 0.181
Pgp-substrate : 0
HIA : 0.008
F20% : 0.434
F30% : 0.913
DISTRIBUTION
PPB : 0.997029
VD : 1.831
BBB Penetration : 0.762
Fu : 0.0181287
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.454
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.97
CYP 2C9 inhibitor : 0.097
CYP 2C9 substrate : 0.187
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.585
CYP 3A4 inhibitor : 0.217
CYP 3A4 substrate : 0.745
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 4.695
Fsp : 0.933
MCE-18 : 99.517
NPscore : 3.255
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 : 0.003
H-HT : 0.133
DILI : 0.012
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.243
FDAMDD : 0.662
Skin Sensitization : 0.027
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.271
Respiratory Toxicity : 0.967
Bioconcentration Factor : 3.271
IGC50 : 5.455
LC50FM : 6.821
LC50DM : 6.691
NR-AR : 0.001
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.724
NR-ER : 0.307
NR-ER-LBD : 0.89
NR-PPAR-gamma : 0.01
SR-ARE : 0.102
SR-ATAD5 : 0.002
SR-HSE : 0.063
SR-MMP : 0.91
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 : 17.973
t1/2 : 0.008
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