Canonical Smiles : CCOC1=CN=CS1
Inchi Key : CAYSHAOATVWHSR-UHFFFAOYSA-N
IUPAC : 5-ethoxy-1,3-thiazole
Pubchem ID : 568152
Smiles : CCOc1cncs1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 129.02
Volume : 119.503
Density : 1.08
nHA : 2
nHD : 0
nRot : 2
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 5
Flexibility : 0.4
Stereo Centers : 0
TPSA : 22.12
logS : -0.432
logP: 1.59
logD7.4 : 1.132
ABSORPTION
Caco-2 Permeability : -4.125
MDCK Permeability : 0.0000443509
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.023
F30% : 0.977
DISTRIBUTION
PPB : 0.511279
VD : 1.115
BBB Penetration : 0.7
Fu : 0.458982
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.923
CYP 2C19 inhibitor : 0.669
CYP 2C19 substrate : 0.752
CYP 2C9 inhibitor : 0.139
CYP 2C9 substrate : 0.303
CYP 2D6 inhibitor : 0.853
CYP 2D6 substrate : 0.17
CYP 3A4 inhibitor : 0.232
CYP 3A4 substrate : 0.559
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MEDICINAL CHEMISTRY
QED : 0.604
SAscore : 3.066
Fsp : 0.4
MCE-18 : 4
NPscore : -1.23
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 : 0.019
H-HT : 0.027
DILI : 0.887
AMES Toxicity : 0.141
Rat Oral Acute Toxicity : 0.336
FDAMDD : 0.026
Skin Sensitization : 0.836
Carcinogencity : 0.485
Eye Corrosion : 0.347
Eye Irritation : 0.933
Respiratory Toxicity : 0.528
Bioconcentration Factor : 0.76
IGC50 : 2
LC50FM : 2.996
LC50DM : 2.148
NR-AR : 0.013
NR-AR-LBD: 0.003
NR-AhR : 0.23
NR-Aromatase : 0.028
NR-ER : 0.087
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.171
SR-ARE : 0.046
SR-ATAD5 : 0.108
SR-HSE : 0.32
SR-MMP : 0.029
SR-p53 : 0.008
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 : 10.277
t1/2 : 0.783
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