Canonical Smiles : CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
Inchi Key : IWRJCMQFEMXOML-UHFFFAOYSA-N
IUPAC : 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Pubchem ID : 3085044
Smiles : CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 248.14
Volume : 266.708
Density : 0.93
nHA : 3
nHD : 2
nRot : 2
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0.182
Stereo Centers : 1
TPSA : 57.53
logS : -3.063
logP: 2.196
logD7.4 : 1.31
ABSORPTION
Caco-2 Permeability : -4.706
MDCK Permeability : 0.0000125084
Pgp-inhibitor : 0.048
Pgp-substrate : 0.834
HIA : 0.009
F20% : 0.962
F30% : 0.236
DISTRIBUTION
PPB : 0.713483
VD : 1.394
BBB Penetration : 0.042
Fu : 0.113625
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.296
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.73
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.865
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.41
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.222
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MEDICINAL CHEMISTRY
QED : 0.79
SAscore : 3.752
Fsp : 0.533
MCE-18 : 52.174
NPscore : 2.143
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 : 0.008
H-HT : 0.128
DILI : 0.042
AMES Toxicity : 0.093
Rat Oral Acute Toxicity : 0.399
FDAMDD : 0.435
Skin Sensitization : 0.723
Carcinogencity : 0.051
Eye Corrosion : 0.008
Eye Irritation : 0.446
Respiratory Toxicity : 0.911
Bioconcentration Factor : 0.854
IGC50 : 4.456
LC50FM : 5.034
LC50DM : 5.824
NR-AR : 0.033
NR-AR-LBD: 0.01
NR-AhR : 0.559
NR-Aromatase : 0.895
NR-ER : 0.682
NR-ER-LBD : 0.741
NR-PPAR-gamma : 0.875
SR-ARE : 0.283
SR-ATAD5 : 0.007
SR-HSE : 0.2
SR-MMP : 0.925
SR-p53 : 0.89
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 : 2
EXCRETION
CL : 5.895
t1/2 : 0.705
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