Canonical Smiles : CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
Inchi Key : DMLHPCALHMPJHS-UHFFFAOYSA-N
IUPAC : 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone
Pubchem ID : 100780
Smiles : CC(=O)c1c(C)cc2cccc(O)c2c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.08
Volume : 226.843
Density : 0.953
nHA : 3
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 57.53
logS : -3.244
logP: 3.247
logD7.4 : 2.385
ABSORPTION
Caco-2 Permeability : -4.813
MDCK Permeability : 0.0000155556
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.067
F30% : 0.274
DISTRIBUTION
PPB : 0.978312
VD : 0.467
BBB Penetration : 0.12
Fu : 0.0176449
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.846
CYP 2C19 inhibitor : 0.516
CYP 2C19 substrate : 0.089
CYP 2C9 inhibitor : 0.644
CYP 2C9 substrate : 0.796
CYP 2D6 inhibitor : 0.716
CYP 2D6 substrate : 0.448
CYP 3A4 inhibitor : 0.427
CYP 3A4 substrate : 0.183
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MEDICINAL CHEMISTRY
QED : 0.72
SAscore : 2.25
Fsp : 0.154
MCE-18 : 13
NPscore : 1.132
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.038
DILI : 0.823
AMES Toxicity : 0.61
Rat Oral Acute Toxicity : 0.288
FDAMDD : 0.677
Skin Sensitization : 0.9
Carcinogencity : 0.803
Eye Corrosion : 0.079
Eye Irritation : 0.982
Respiratory Toxicity : 0.882
Bioconcentration Factor : 0.769
IGC50 : 3.796
LC50FM : 4.683
LC50DM : 5.359
NR-AR : 0.013
NR-AR-LBD: 0.059
NR-AhR : 0.934
NR-Aromatase : 0.01
NR-ER : 0.205
NR-ER-LBD : 0.246
NR-PPAR-gamma : 0.957
SR-ARE : 0.71
SR-ATAD5 : 0.163
SR-HSE : 0.738
SR-MMP : 0.758
SR-p53 : 0.862
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.049
t1/2 : 0.739
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