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Details of : 2-Hydroxy-6-methoxybenzoic acid
Canonical Smiles : COC1=CC=CC(=C1C(=O)O)O
Inchi Key : AAUQLHHARJUJEH-UHFFFAOYSA-N
IUPAC : 2-hydroxy-6-methoxybenzoic acid
Pubchem ID : 591524
Smiles : COc1cccc(O)c1C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.04
Volume : 162.983
Density : 1.031
nHA : 4
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 66.76
logS : -1.789
logP: 1.71
logD7.4 : 1.654
ABSORPTION
Caco-2 Permeability : -5.376
MDCK Permeability : 0.00000926619
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.015
F20% : 0.021
F30% : 0.649
DISTRIBUTION
PPB : 0.666524
VD : 0.385
BBB Penetration : 0.294
Fu : 0.337658
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.574
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.13
CYP 2C9 substrate : 0.206
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.153
CYP 3A4 inhibitor : 0.032
CYP 3A4 substrate : 0.077
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MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 1.798
Fsp : 0.125
MCE-18 : 7
NPscore : 0.619
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.075
H-HT : 0.195
DILI : 0.892
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.649
FDAMDD : 0.005
Skin Sensitization : 0.191
Carcinogencity : 0.156
Eye Corrosion : 0.018
Eye Irritation : 0.979
Respiratory Toxicity : 0.567
Bioconcentration Factor : 0.334
IGC50 : 2.578
LC50FM : 3.169
LC50DM : 3.356
NR-AR : 0.025
NR-AR-LBD: 0.028
NR-AhR : 0.599
NR-Aromatase : 0.005
NR-ER : 0.138
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.095
SR-ARE : 0.05
SR-ATAD5 : 0.042
SR-HSE : 0.213
SR-MMP : 0.033
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
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 : 6.175
t1/2 : 0.894
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