Canonical Smiles : CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC)C)C
Inchi Key : KZKFBEQAUKRRAG-HSRAWCGFSA-N
IUPAC : (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene
Pubchem ID : 21672673
Smiles : CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.4
Volume : 508.103
Density : 0.867
nHA : 1
nHD : 0
nRot : 2
nRing : 5
Max Ring : 21
nHet: 1
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 10
TPSA : 9.23
logS : -7.062
logP: 7.71
logD7.4 : 6.33
ABSORPTION
Caco-2 Permeability : -5.062
MDCK Permeability : 0.0000176645
Pgp-inhibitor : 0.036
Pgp-substrate : 0
HIA : 0.003
F20% : 0.89
F30% : 0.844
DISTRIBUTION
PPB : 0.963367
VD : 1.311
BBB Penetration : 0.024
Fu : 0.021908
METABOLISM
CYP 1A2 inhibitor : 0.038
CYP 1A2 substrate : 0.659
CYP 2C19 inhibitor : 0.076
CYP 2C19 substrate : 0.964
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.367
CYP 2D6 inhibitor : 0.074
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.339
CYP 3A4 substrate : 0.605
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MEDICINAL CHEMISTRY
QED : 0.39
SAscore : 4.704
Fsp : 0.935
MCE-18 : 99.9
NPscore : 3.006
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 : 0.253
H-HT : 0.161
DILI : 0.034
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.641
Skin Sensitization : 0.564
Carcinogencity : 0.003
Eye Corrosion : 0.994
Eye Irritation : 0.843
Respiratory Toxicity : 0.307
Bioconcentration Factor : 2.77
IGC50 : 5.886
LC50FM : 7.318
LC50DM : 7.037
NR-AR : 0.02
NR-AR-LBD: 0.079
NR-AhR : 0.009
NR-Aromatase : 0.043
NR-ER : 0.269
NR-ER-LBD : 0.145
NR-PPAR-gamma : 0.009
SR-ARE : 0.027
SR-ATAD5 : 0.046
SR-HSE : 0.017
SR-MMP : 0.251
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.178
t1/2 : 0.064
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