Canonical Smiles : CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C
Inchi Key : XWMMEBCFHUKHEX-ZJJHUPNDSA-N
IUPAC : (3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
Pubchem ID : 115250
Smiles : C=C1CCC2(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 : 27
Flexibility : 0
Stereo Centers : 10
TPSA : 20.23
logS : -6.064
logP: 7.126
logD7.4 : 5.499
ABSORPTION
Caco-2 Permeability : -5.028
MDCK Permeability : 0.00000808209
Pgp-inhibitor : 0.254
Pgp-substrate : 0
HIA : 0.008
F20% : 0.38
F30% : 0.891
DISTRIBUTION
PPB : 0.992164
VD : 1.331
BBB Penetration : 0.79
Fu : 0.0225532
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.49
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.964
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.236
CYP 2D6 inhibitor : 0.087
CYP 2D6 substrate : 0.868
CYP 3A4 inhibitor : 0.184
CYP 3A4 substrate : 0.611
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 4.842
Fsp : 0.933
MCE-18 : 100.793
NPscore : 3.223
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 : 0.014
H-HT : 0.142
DILI : 0.028
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.342
FDAMDD : 0.804
Skin Sensitization : 0.184
Carcinogencity : 0.009
Eye Corrosion : 0.003
Eye Irritation : 0.222
Respiratory Toxicity : 0.773
Bioconcentration Factor : 3.156
IGC50 : 5.578
LC50FM : 7.125
LC50DM : 6.777
NR-AR : 0.002
NR-AR-LBD: 0.017
NR-AhR : 0
NR-Aromatase : 0.363
NR-ER : 0.323
NR-ER-LBD : 0.885
NR-PPAR-gamma : 0.012
SR-ARE : 0.106
SR-ATAD5 : 0.001
SR-HSE : 0.05
SR-MMP : 0.805
SR-p53 : 0.003
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 : 16.329
t1/2 : 0.01
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