Canonical Smiles : C1=CSC=N1
Inchi Key : FZWLAAWBMGSTSO-UHFFFAOYSA-N
IUPAC : 1,3-thiazole
Pubchem ID : 9256
Smiles : c1cscn1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 85
Volume : 76.121
Density : 1.117
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 5
Flexibility : 0
Stereo Centers : 0
TPSA : 12.89
logS : 0.683
logP: 0.417
logD7.4 : 0.375
ABSORPTION
Caco-2 Permeability : -4.218
MDCK Permeability : 0.000100429
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.044
F20% : 0.772
F30% : 0.979
DISTRIBUTION
PPB : 0.220188
VD : 1.216
BBB Penetration : 0.596
Fu : 0.877866
METABOLISM
CYP 1A2 inhibitor : 0.884
CYP 1A2 substrate : 0.903
CYP 2C19 inhibitor : 0.306
CYP 2C19 substrate : 0.565
CYP 2C9 inhibitor : 0.064
CYP 2C9 substrate : 0.395
CYP 2D6 inhibitor : 0.852
CYP 2D6 substrate : 0.349
CYP 3A4 inhibitor : 0.1
CYP 3A4 substrate : 0.333
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 3.836
Fsp : 0
MCE-18 : 3
NPscore : -1.786
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.066
DILI : 0.914
AMES Toxicity : 0.765
Rat Oral Acute Toxicity : 0.693
FDAMDD : 0.026
Skin Sensitization : 0.933
Carcinogencity : 0.056
Eye Corrosion : 0.988
Eye Irritation : 0.996
Respiratory Toxicity : 0.93
Bioconcentration Factor : 0.525
IGC50 : 1.733
LC50FM : 2.912
LC50DM : 1.533
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.064
NR-Aromatase : 0.017
NR-ER : 0.284
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.858
SR-ARE : 0.033
SR-ATAD5 : 0.058
SR-HSE : 0.646
SR-MMP : 0.026
SR-p53 : 0.025
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 : 6.924
t1/2 : 0.861
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