Canonical Smiles : C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
Inchi Key : MIJYXULNPSFWEK-GTOFXWBISA-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-carboxylic acid
Pubchem ID : 10494
Smiles : C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 456.36
Volume : 505.751
Density : 0.902
nHA : 3
nHD : 2
nRot : 1
nRing : 5
Max Ring : 22
nHet: 3
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 8
TPSA : 57.53
logS : -4.646
logP: 6.645
logD7.4 : 5.137
ABSORPTION
Caco-2 Permeability : -5.37
MDCK Permeability : 0.0000116096
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.012
F20% : 0.423
F30% : 0.924
DISTRIBUTION
PPB : 0.954155
VD : 0.792
BBB Penetration : 0.226
Fu : 0.0398132
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.295
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.883
CYP 2C9 inhibitor : 0.216
CYP 2C9 substrate : 0.823
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.227
CYP 3A4 inhibitor : 0.29
CYP 3A4 substrate : 0.226
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MEDICINAL CHEMISTRY
QED : 0.409
SAscore : 4.589
Fsp : 0.9
MCE-18 : 105.368
NPscore : 3.272
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 : 0.006
H-HT : 0.437
DILI : 0.013
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.652
FDAMDD : 0.954
Skin Sensitization : 0.101
Carcinogencity : 0.122
Eye Corrosion : 0.41
Eye Irritation : 0.212
Respiratory Toxicity : 0.981
Bioconcentration Factor : 1.557
IGC50 : 5.06
LC50FM : 6.42
LC50DM : 6.446
NR-AR : 0.816
NR-AR-LBD: 0.679
NR-AhR : 0.004
NR-Aromatase : 0.647
NR-ER : 0.751
NR-ER-LBD : 0.631
NR-PPAR-gamma : 0.675
SR-ARE : 0.535
SR-ATAD5 : 0.581
SR-HSE : 0.507
SR-MMP : 0.953
SR-p53 : 0.217
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 : 3.025
t1/2 : 0.073
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