Canonical Smiles : CC1=C(C(=CC2=C1C(=O)C(C2O)(C)CO)CO)CCO
Inchi Key : XVBJLHAEOBVHTB-HIFRSBDPSA-N
IUPAC : (2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one
Pubchem ID : 46848574
Smiles : Cc1c(CCO)c(C=O)cc2c1C(O)C(C)(CO)C2O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.13
Volume : 284.289
Density : 0.985
nHA : 5
nHD : 4
nRot : 4
nRing : 2
Max Ring : 9
nHet: 5
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 3
TPSA : 97.99
logS : -2.328
logP: 0.179
logD7.4 : -0.01
ABSORPTION
Caco-2 Permeability : -5.032
MDCK Permeability : 0.0000526845
Pgp-inhibitor : 0.001
Pgp-substrate : 0.415
HIA : 0.862
F20% : 0.398
F30% : 0.963
DISTRIBUTION
PPB : 0.35072
VD : 1.125
BBB Penetration : 0.523
Fu : 0.602727
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.087
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.74
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.19
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.184
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MEDICINAL CHEMISTRY
QED : 0.599
SAscore : 4.303
Fsp : 0.533
MCE-18 : 52.174
NPscore : 1.478
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.06
DILI : 0.041
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.94
Skin Sensitization : 0.063
Carcinogencity : 0.008
Eye Corrosion : 0.003
Eye Irritation : 0.032
Respiratory Toxicity : 0.757
Bioconcentration Factor : 0.319
IGC50 : 2.465
LC50FM : 2.979
LC50DM : 4.588
NR-AR : 0.088
NR-AR-LBD: 0.017
NR-AhR : 0.025
NR-Aromatase : 0.548
NR-ER : 0.092
NR-ER-LBD : 0.039
NR-PPAR-gamma : 0.009
SR-ARE : 0.11
SR-ATAD5 : 0.017
SR-HSE : 0.012
SR-MMP : 0.324
SR-p53 : 0.624
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.394
t1/2 : 0.48
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