Canonical Smiles : C1Cc(=O)C2=C(C1O)C=Cc=C2O
Inchi Key : Zxyytdcendykbr-Zetcqymhsa-N
IUPAC : (4S)-4,8-Dihydroxy-3,4-Dihydro-2H-Naphthalen-1-One
Pubchem ID : 13369486
Smiles : O=C1CCC(O)c2c(O)cccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.06
Volume : 180.228
Density : 0.988
nHA : 3
nHD : 2
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 1
TPSA : 57.53
logS : -2.263
logP: 0.854
logD7.4 : 0.955
ABSORPTION
Caco-2 Permeability : -4.576
MDCK Permeability : 0.0000138757
Pgp-inhibitor : 0.003
Pgp-substrate : 0.142
HIA : 0.147
F20% : 0.945
F30% : 0.993
DISTRIBUTION
PPB : 0.324583
VD : 0.823
BBB Penetration : 0.436
Fu : 0.647808
METABOLISM
CYP 1A2 inhibitor : 0.211
CYP 1A2 substrate : 0.502
CYP 2C19 inhibitor : 0.094
CYP 2C19 substrate : 0.286
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.818
CYP 2D6 inhibitor : 0.053
CYP 2D6 substrate : 0.617
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.264
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MEDICINAL CHEMISTRY
QED : 0.631
SAscore : 2.914
Fsp : 0.3
MCE-18 : 38.077
NPscore : 1.639
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.132
DILI : 0.145
AMES Toxicity : 0.477
Rat Oral Acute Toxicity : 0.366
FDAMDD : 0.29
Skin Sensitization : 0.435
Carcinogencity : 0.392
Eye Corrosion : 0.008
Eye Irritation : 0.797
Respiratory Toxicity : 0.263
Bioconcentration Factor : 0.591
IGC50 : 3.421
LC50FM : 3.17
LC50DM : 4.939
NR-AR : 0.035
NR-AR-LBD: 0.02
NR-AhR : 0.781
NR-Aromatase : 0.06
NR-ER : 0.196
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.64
SR-ARE : 0.265
SR-ATAD5 : 0.087
SR-HSE : 0.065
SR-MMP : 0.297
SR-p53 : 0.291
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.312
t1/2 : 0.744
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