Canonical Smiles : C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Inchi Key : KQPYUDDGWXQXHS-UHFFFAOYSA-N
IUPAC : 5-hydroxynaphthalene-1,4-dione
Pubchem ID : 3806
Smiles : C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.03
Volume : 174.955
Density : 0.995
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 0
TPSA : 54.37
logS : -2.823
logP: 1.839
logD7.4 : 1.679
ABSORPTION
Caco-2 Permeability : -4.637
MDCK Permeability : 0.0000172924
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.002
F30% : 0.021
DISTRIBUTION
PPB : 0.943294
VD : 0.484
BBB Penetration : 0.365
Fu : 0.0198029
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.146
CYP 2C19 inhibitor : 0.264
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.341
CYP 2C9 substrate : 0.773
CYP 2D6 inhibitor : 0.594
CYP 2D6 substrate : 0.348
CYP 3A4 inhibitor : 0.652
CYP 3A4 substrate : 0.15
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MEDICINAL CHEMISTRY
QED : 0.645
SAscore : 2.275
Fsp : 0
MCE-18 : 22
NPscore : 1.494
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.309
DILI : 0.735
AMES Toxicity : 0.854
Rat Oral Acute Toxicity : 0.887
FDAMDD : 0.813
Skin Sensitization : 0.906
Carcinogencity : 0.787
Eye Corrosion : 0.576
Eye Irritation : 0.993
Respiratory Toxicity : 0.452
Bioconcentration Factor : 1.455
IGC50 : 5.812
LC50FM : 6.299
LC50DM : 6.716
NR-AR : 0.008
NR-AR-LBD: 0.833
NR-AhR : 0.957
NR-Aromatase : 0.711
NR-ER : 0.508
NR-ER-LBD : 0.464
NR-PPAR-gamma : 0.936
SR-ARE : 0.959
SR-ATAD5 : 0.696
SR-HSE : 0.934
SR-MMP : 0.938
SR-p53 : 0.955
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 6.497
t1/2 : 0.694
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