Canonical Smiles : Cc1=Cc(=C(C(=C1C(=O)Oc)O)C)O
Inchi Key : Uuqhkwmidyrwhh-Uhfffaoysa-N
IUPAC : Methyl 2,4-Dihydroxy-3,6-Dimethylbenzoate
Pubchem ID : 78435
Smiles : COC(=O)c1c(C)cc(O)c(C)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.07
Volume : 197.575
Density : 0.992
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 : -2.129
logP: 2.515
logD7.4 : 1.85
ABSORPTION
Caco-2 Permeability : -4.677
MDCK Permeability : 0.0000140145
Pgp-inhibitor : 0.002
Pgp-substrate : 0.007
HIA : 0.013
F20% : 0.042
F30% : 0.007
DISTRIBUTION
PPB : 0.948758
VD : 0.541
BBB Penetration : 0.368
Fu : 0.0488404
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.225
CYP 2C19 substrate : 0.339
CYP 2C9 inhibitor : 0.26
CYP 2C9 substrate : 0.726
CYP 2D6 inhibitor : 0.294
CYP 2D6 substrate : 0.464
CYP 3A4 inhibitor : 0.255
CYP 3A4 substrate : 0.233
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MEDICINAL CHEMISTRY
QED : 0.668
SAscore : 2.233
Fsp : 0.3
MCE-18 : 9
NPscore : 1.082
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 : 0.011
H-HT : 0.087
DILI : 0.504
AMES Toxicity : 0.18
Rat Oral Acute Toxicity : 0.056
FDAMDD : 0.635
Skin Sensitization : 0.65
Carcinogencity : 0.042
Eye Corrosion : 0.153
Eye Irritation : 0.962
Respiratory Toxicity : 0.397
Bioconcentration Factor : 0.608
IGC50 : 3.846
LC50FM : 3.85
LC50DM : 5.401
NR-AR : 0.005
NR-AR-LBD: 0.014
NR-AhR : 0.796
NR-Aromatase : 0.019
NR-ER : 0.506
NR-ER-LBD : 0.318
NR-PPAR-gamma : 0.137
SR-ARE : 0.115
SR-ATAD5 : 0.065
SR-HSE : 0.394
SR-MMP : 0.58
SR-p53 : 0.502
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.35
t1/2 : 0.852
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