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Details of : Methylsalicylate
Canonical Smiles : COC(=O)C1=CC=CC=C1O
Inchi Key : OSWPMRLSEDHDFF-UHFFFAOYSA-N
IUPAC : methyl 2-hydroxybenzoate
Pubchem ID : 4133
Smiles : COC(=O)c1ccccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.05
Volume : 154.193
Density : 0.986
nHA : 3
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 46.53
logS : -2.008
logP: 2.338
logD7.4 : 1.844
ABSORPTION
Caco-2 Permeability : -4.392
MDCK Permeability : 0.0000297806
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.003
F30% : 0.705
DISTRIBUTION
PPB : 0.871409
VD : 0.722
BBB Penetration : 0.793
Fu : 0.134443
METABOLISM
CYP 1A2 inhibitor : 0.937
CYP 1A2 substrate : 0.835
CYP 2C19 inhibitor : 0.596
CYP 2C19 substrate : 0.218
CYP 2C9 inhibitor : 0.248
CYP 2C9 substrate : 0.875
CYP 2D6 inhibitor : 0.252
CYP 2D6 substrate : 0.542
CYP 3A4 inhibitor : 0.065
CYP 3A4 substrate : 0.225
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MEDICINAL CHEMISTRY
QED : 0.614
SAscore : 1.462
Fsp : 0.125
MCE-18 : 6
NPscore : 0.026
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 : 0.017
H-HT : 0.032
DILI : 0.391
AMES Toxicity : 0.088
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.012
Skin Sensitization : 0.276
Carcinogencity : 0.146
Eye Corrosion : 0.428
Eye Irritation : 0.988
Respiratory Toxicity : 0.14
Bioconcentration Factor : 0.576
IGC50 : 3.341
LC50FM : 3.62
LC50DM : 4.194
NR-AR : 0.009
NR-AR-LBD: 0.016
NR-AhR : 0.275
NR-Aromatase : 0.013
NR-ER : 0.156
NR-ER-LBD : 0.086
NR-PPAR-gamma : 0.005
SR-ARE : 0.028
SR-ATAD5 : 0.097
SR-HSE : 0.021
SR-MMP : 0.068
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.797
t1/2 : 0.865
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