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Details of : 1-NAPHTHOIC ACID
Canonical Smiles : C1=CC=C2C(=C1)C=CC=C2C(=O)O
Inchi Key : LNETULKMXZVUST-UHFFFAOYSA-N
IUPAC : naphthalene-1-carboxylic acid
Pubchem ID : 6847
Smiles : C1=CC=C2C(=C1)C=CC=C2C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 172.05
Volume : 183.461
Density : 0.938
nHA : 2
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 37.3
logS : -3.014
logP: 3.003
logD7.4 : 2.745
ABSORPTION
Caco-2 Permeability : -4.659
MDCK Permeability : 0.0000181457
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.022
F20% : 0.056
F30% : 0.261
DISTRIBUTION
PPB : 0.918102
VD : 0.198
BBB Penetration : 0.39
Fu : 0.061733
METABOLISM
CYP 1A2 inhibitor : 0.315
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.071
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.269
CYP 2C9 substrate : 0.115
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.102
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.085
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MEDICINAL CHEMISTRY
QED : 0.717
SAscore : 1.364
Fsp : 0
MCE-18 : 10
NPscore : -0.348
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.122
H-HT : 0.666
DILI : 0.97
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.173
FDAMDD : 0.009
Skin Sensitization : 0.448
Carcinogencity : 0.148
Eye Corrosion : 0.02
Eye Irritation : 0.99
Respiratory Toxicity : 0.886
Bioconcentration Factor : 0.555
IGC50 : 2.759
LC50FM : 3.805
LC50DM : 3.374
NR-AR : 0.108
NR-AR-LBD: 0.009
NR-AhR : 0.755
NR-Aromatase : 0.007
NR-ER : 0.195
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.225
SR-ARE : 0.062
SR-ATAD5 : 0.022
SR-HSE : 0.269
SR-MMP : 0.038
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.84
t1/2 : 0.775
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