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Details of : Salicylic Acid
Canonical Smiles : C1=Cc=C(C(=C1)C(=O)O)O
Inchi Key : Ygsdefsmjlzeoe-Uhfffaoysa-N
IUPAC : 2-Hydroxybenzoic Acid
Pubchem ID : 338
Smiles : O=C(O)c1ccccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.03
Volume : 136.897
Density : 1.008
nHA : 3
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 57.53
logS : -1.854
logP: 2.221
logD7.4 : 1.804
ABSORPTION
Caco-2 Permeability : -5.179
MDCK Permeability : 0.0000114675
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.017
F20% : 0.008
F30% : 0.838
DISTRIBUTION
PPB : 0.672721
VD : 0.251
BBB Penetration : 0.456
Fu : 0.261242
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.084
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.132
CYP 2C9 substrate : 0.126
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.119
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.063
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MEDICINAL CHEMISTRY
QED : 0.61
SAscore : 1.425
Fsp : 0
MCE-18 : 6
NPscore : 0.139
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 : 0.048
H-HT : 0.594
DILI : 0.856
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.516
FDAMDD : 0.004
Skin Sensitization : 0.288
Carcinogencity : 0.046
Eye Corrosion : 0.083
Eye Irritation : 0.986
Respiratory Toxicity : 0.897
Bioconcentration Factor : 0.374
IGC50 : 2.598
LC50FM : 3.197
LC50DM : 3.464
NR-AR : 0.014
NR-AR-LBD: 0.014
NR-AhR : 0.199
NR-Aromatase : 0.005
NR-ER : 0.133
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.019
SR-ARE : 0.043
SR-ATAD5 : 0.017
SR-HSE : 0.207
SR-MMP : 0.034
SR-p53 : 0.007
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 : 6.39
t1/2 : 0.913
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