Canonical Smiles : CC1CS(=O)CC(N1)C(=O)O
Inchi Key : JYMHODZXTIGVPA-UHFFFAOYSA-N
IUPAC : 5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid
Pubchem ID : 12305351
Smiles : CC1CS(=O)CC(N1)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 177.05
Volume : 157.016
Density : 1.128
nHA : 4
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 3
TPSA : 72.39
logS : -0.747
logP: -2.616
logD7.4 : -1.745
ABSORPTION
Caco-2 Permeability : -5.703
MDCK Permeability : 0.0000637452
Pgp-inhibitor : 0
Pgp-substrate : 0.461
HIA : 0.028
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.110217
VD : 0.502
BBB Penetration : 0.531
Fu : 0.851818
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.089
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.64
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.289
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 5.261
Fsp : 0.833
MCE-18 : 19.091
NPscore : 0.795
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 : 0.009
H-HT : 0.837
DILI : 0.918
AMES Toxicity : 0.252
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.056
Skin Sensitization : 0.235
Carcinogencity : 0.858
Eye Corrosion : 0.141
Eye Irritation : 0.086
Respiratory Toxicity : 0.826
Bioconcentration Factor : 0.02
IGC50 : 2.538
LC50FM : 2.819
LC50DM : 3.43
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.524
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.015
SR-ARE : 0.206
SR-ATAD5 : 0.006
SR-HSE : 0.004
SR-MMP : 0.005
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.018
t1/2 : 0.704
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