Canonical Smiles : CC1(CCC2(CCC3(C4=C(CCC3(C2C1)C)C5(CCC(C(C5CC4)(C)C)O)C)C)C)C
Inchi Key : MCSMMGJCXCBSKD-XCHVDQMNSA-N
IUPAC : (3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
Pubchem ID : 11876210
Smiles : CC1(CCC2(CCC3(C4=C(CCC3(C2C1)C)C5(CCC(C(C5CC4)(C)C)O)C)C)C)C
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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 : 7
TPSA : 20.23
logS : -5.534
logP: 7.587
logD7.4 : 5.521
ABSORPTION
Caco-2 Permeability : -5.123
MDCK Permeability : 0.00000720879
Pgp-inhibitor : 0.611
Pgp-substrate : 0
HIA : 0.087
F20% : 0.756
F30% : 0.95
DISTRIBUTION
PPB : 0.962754
VD : 2.446
BBB Penetration : 0.139
Fu : 0.0191514
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.477
CYP 2C19 inhibitor : 0.061
CYP 2C19 substrate : 0.977
CYP 2C9 inhibitor : 0.083
CYP 2C9 substrate : 0.578
CYP 2D6 inhibitor : 0.069
CYP 2D6 substrate : 0.732
CYP 3A4 inhibitor : 0.263
CYP 3A4 substrate : 0.651
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MEDICINAL CHEMISTRY
QED : 0.386
SAscore : 4.641
Fsp : 0.933
MCE-18 : 102.207
NPscore : 3.233
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 : 0.149
DILI : 0.01
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.693
Skin Sensitization : 0.235
Carcinogencity : 0.012
Eye Corrosion : 0.005
Eye Irritation : 0.828
Respiratory Toxicity : 0.884
Bioconcentration Factor : 2.723
IGC50 : 5.26
LC50FM : 6.435
LC50DM : 6.366
NR-AR : 0.03
NR-AR-LBD: 0.021
NR-AhR : 0
NR-Aromatase : 0.492
NR-ER : 0.259
NR-ER-LBD : 0.849
NR-PPAR-gamma : 0.697
SR-ARE : 0.226
SR-ATAD5 : 0.002
SR-HSE : 0.046
SR-MMP : 0.717
SR-p53 : 0.002
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 : 14.054
t1/2 : 0.009
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