Canonical Smiles : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O
Inchi Key : HFGSQOYIOKBQOW-WZSFHCERSA-N
IUPAC : (1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Pubchem ID : 5316084
Smiles : CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 514.542
Density : 0.918
nHA : 4
nHD : 3
nRot : 1
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 11
TPSA : 77.76
logS : -4.09
logP: 5.304
logD7.4 : 5.175
ABSORPTION
Caco-2 Permeability : -5.28
MDCK Permeability : 0.0000192805
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.04
F20% : 0.006
F30% : 0.216
DISTRIBUTION
PPB : 0.987605
VD : 0.705
BBB Penetration : 0.739
Fu : 0.0291203
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.415
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.934
CYP 2C9 inhibitor : 0.091
CYP 2C9 substrate : 0.765
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.179
CYP 3A4 inhibitor : 0.112
CYP 3A4 substrate : 0.323
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MEDICINAL CHEMISTRY
QED : 0.405
SAscore : 4.907
Fsp : 0.9
MCE-18 : 105.368
NPscore : 3.264
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.207
DILI : 0.019
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.227
FDAMDD : 0.385
Skin Sensitization : 0.009
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.952
Bioconcentration Factor : 1.213
IGC50 : 4.867
LC50FM : 5.603
LC50DM : 5.945
NR-AR : 0.005
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.81
NR-ER : 0.091
NR-ER-LBD : 0.66
NR-PPAR-gamma : 0.711
SR-ARE : 0.244
SR-ATAD5 : 0.006
SR-HSE : 0.345
SR-MMP : 0.967
SR-p53 : 0.229
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 : 2.764
t1/2 : 0.022
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