Canonical Smiles : CC1=CC(=CC(=C1C(=O)OC)O)O
Inchi Key : NCCWCZLEACWJIN-UHFFFAOYSA-N
IUPAC : methyl 2,4-dihydroxy-6-methylbenzoate
Pubchem ID : 76658
Smiles : CC1=CC(=CC(=C1C(=O)OC)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 182.06
Volume : 180.279
Density : 1.01
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 : -1.802
logP: 2.043
logD7.4 : 2.045
ABSORPTION
Caco-2 Permeability : -4.649
MDCK Permeability : 0.0000138212
Pgp-inhibitor : 0.001
Pgp-substrate : 0.029
HIA : 0.011
F20% : 0.148
F30% : 0.197
DISTRIBUTION
PPB : 0.884875
VD : 0.797
BBB Penetration : 0.249
Fu : 0.139186
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.868
CYP 2C19 inhibitor : 0.233
CYP 2C19 substrate : 0.086
CYP 2C9 inhibitor : 0.192
CYP 2C9 substrate : 0.894
CYP 2D6 inhibitor : 0.491
CYP 2D6 substrate : 0.514
CYP 3A4 inhibitor : 0.625
CYP 3A4 substrate : 0.177
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MEDICINAL CHEMISTRY
QED : 0.64
SAscore : 2.067
Fsp : 0.222
MCE-18 : 8
NPscore : 1.029
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.054
DILI : 0.513
AMES Toxicity : 0.148
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.524
Skin Sensitization : 0.548
Carcinogencity : 0.032
Eye Corrosion : 0.275
Eye Irritation : 0.98
Respiratory Toxicity : 0.501
Bioconcentration Factor : 0.545
IGC50 : 3.313
LC50FM : 3.731
LC50DM : 4.712
NR-AR : 0.006
NR-AR-LBD: 0.015
NR-AhR : 0.905
NR-Aromatase : 0.008
NR-ER : 0.665
NR-ER-LBD : 0.832
NR-PPAR-gamma : 0.006
SR-ARE : 0.049
SR-ATAD5 : 0.036
SR-HSE : 0.37
SR-MMP : 0.56
SR-p53 : 0.09
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.547
t1/2 : 0.886
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