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Details of : S-propyl cysteine sulfoxide (propiin)
Canonical Smiles : CCCS(=O)CC(C(=O)[O-])[NH3+]
Inchi Key : JZKMSAGUCSIIAH-ITZCMCNPSA-N
IUPAC : (2R)-2-azaniumyl-3-propylsulfinylpropanoate
Pubchem ID : 91819955
Smiles : CCCS(=O)CC(C(=O)[O-])[NH3+]
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 179.06
Volume : 165.572
Density : 1.081
nHA : 4
nHD : 3
nRot : 5
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 2
TPSA : 86.38
logS : -0.277
logP: -2.502
logD7.4 : -2.414
ABSORPTION
Caco-2 Permeability : -5.32
MDCK Permeability : 0.000952525
Pgp-inhibitor : 0
Pgp-substrate : 0.575
HIA : 0.052
F20% : 0.186
F30% : 0.016
DISTRIBUTION
PPB : 0.150165
VD : 0.754
BBB Penetration : 0.478
Fu : 0.84604
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.07
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.636
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.147
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.023
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MEDICINAL CHEMISTRY
QED : 0.506
SAscore : 5.407
Fsp : 0.833
MCE-18 : 3
NPscore : 0.334
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 : 0.025
H-HT : 0.389
DILI : 0.025
AMES Toxicity : 0.059
Rat Oral Acute Toxicity : 0.172
FDAMDD : 0.015
Skin Sensitization : 0.172
Carcinogencity : 0.8
Eye Corrosion : 0.133
Eye Irritation : 0.115
Respiratory Toxicity : 0.32
Bioconcentration Factor : 0.393
IGC50 : 2.35
LC50FM : 2.824
LC50DM : 3.413
NR-AR : 0.046
NR-AR-LBD: 0.008
NR-AhR : 0.009
NR-Aromatase : 0.004
NR-ER : 0.443
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.013
SR-ARE : 0.059
SR-ATAD5 : 0.005
SR-HSE : 0.004
SR-MMP : 0.004
SR-p53 : 0.003
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 : 1
EXCRETION
CL : 2.651
t1/2 : 0.874
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