Canonical Smiles : CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)O)C=O)C
Inchi Key : NJRGQNNSIAFIJC-UHFFFAOYSA-N
IUPAC : ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
Pubchem ID : 135404723
Smiles : CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)O)C=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 291.06
Volume : 279.799
Density : 1.04
nHA : 5
nHD : 1
nRot : 5
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 13
Flexibility : 0.385
Stereo Centers : 0
TPSA : 76.49
logS : -4.296
logP: 3.424
logD7.4 : 2.597
ABSORPTION
Caco-2 Permeability : -4.691
MDCK Permeability : 0.0000228726
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.05
F30% : 0.027
DISTRIBUTION
PPB : 0.988712
VD : 0.578
BBB Penetration : 0.109
Fu : 0.0135904
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.166
CYP 2C19 inhibitor : 0.83
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.718
CYP 2C9 substrate : 0.604
CYP 2D6 inhibitor : 0.478
CYP 2D6 substrate : 0.234
CYP 3A4 inhibitor : 0.653
CYP 3A4 substrate : 0.168
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MEDICINAL CHEMISTRY
QED : 0.692
SAscore : 2.293
Fsp : 0.214
MCE-18 : 13
NPscore : -1.107
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.029
DILI : 0.624
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.028
Skin Sensitization : 0.127
Carcinogencity : 0.038
Eye Corrosion : 0.011
Eye Irritation : 0.931
Respiratory Toxicity : 0.294
Bioconcentration Factor : 0.851
IGC50 : 3.868
LC50FM : 4.623
LC50DM : 5.06
NR-AR : 0.587
NR-AR-LBD: 0.936
NR-AhR : 0.979
NR-Aromatase : 0.817
NR-ER : 0.896
NR-ER-LBD : 0.744
NR-PPAR-gamma : 0.98
SR-ARE : 0.944
SR-ATAD5 : 0.978
SR-HSE : 0.805
SR-MMP : 0.965
SR-p53 : 0.97
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.841
t1/2 : 0.206
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