Canonical Smiles : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
Inchi Key : JXSVIVRDWWRQRT-SVOQGVCWSA-N
IUPAC : (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Pubchem ID : 9898760
Smiles : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 488.35
Volume : 523.332
Density : 0.933
nHA : 5
nHD : 4
nRot : 2
nRing : 5
Max Ring : 22
nHet: 5
fChar : 0
nRig : 27
Flexibility : 0.074
Stereo Centers : 12
TPSA : 97.99
logS : -3.91
logP: 3.977
logD7.4 : 4.118
ABSORPTION
Caco-2 Permeability : -5.369
MDCK Permeability : 0.0000164314
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.091
F20% : 0.01
F30% : 0.051
DISTRIBUTION
PPB : 0.980511
VD : 0.591
BBB Penetration : 0.623
Fu : 0.0274541
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.483
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.925
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.156
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.129
CYP 3A4 substrate : 0.251
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MEDICINAL CHEMISTRY
QED : 0.409
SAscore : 5.037
Fsp : 0.9
MCE-18 : 105.368
NPscore : 3.277
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.214
DILI : 0.019
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.214
FDAMDD : 0.31
Skin Sensitization : 0.008
Carcinogencity : 0.062
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.914
Bioconcentration Factor : 0.554
IGC50 : 4.133
LC50FM : 4.508
LC50DM : 5.378
NR-AR : 0.008
NR-AR-LBD: 0.013
NR-AhR : 0
NR-Aromatase : 0.857
NR-ER : 0.093
NR-ER-LBD : 0.319
NR-PPAR-gamma : 0.593
SR-ARE : 0.447
SR-ATAD5 : 0.019
SR-HSE : 0.475
SR-MMP : 0.96
SR-p53 : 0.541
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 : 3.793
t1/2 : 0.053
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