Canonical Smiles : C=CCC(=NO)SC1C(C(C(C(O1)CO)O)O)O
Inchi Key : NMXWTQFCMCVSFH-IZZDOVSWSA-N
IUPAC : [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxybut-3-enimidothioate
Pubchem ID : 9601716
Smiles : C=CCC(=NO)SC1C(C(C(C(O1)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 279.08
Volume : 249.934
Density : 1.117
nHA : 7
nHD : 5
nRot : 5
nRing : 1
Max Ring : 6
nHet: 8
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 5
TPSA : 122.74
logS : -0.517
logP: -0.76
logD7.4 : -0.695
ABSORPTION
Caco-2 Permeability : -5.598
MDCK Permeability : 0.000211674
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.912
F20% : 0.728
F30% : 0.997
DISTRIBUTION
PPB : 0.459149
VD : 0.401
BBB Penetration : 0.569
Fu : 0.487568
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.031
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.584
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.145
SAscore : 4.511
Fsp : 0.7
MCE-18 : 23.294
NPscore : 1.221
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.074
DILI : 0.717
AMES Toxicity : 0.336
Rat Oral Acute Toxicity : 0.346
FDAMDD : 0.005
Skin Sensitization : 0.042
Carcinogencity : 0.572
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.245
Bioconcentration Factor : 0.416
IGC50 : 1.677
LC50FM : 2.56
LC50DM : 3.99
NR-AR : 0.053
NR-AR-LBD: 0.007
NR-AhR : 0.006
NR-Aromatase : 0.008
NR-ER : 0.321
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.004
SR-ARE : 0.016
SR-ATAD5 : 0.006
SR-HSE : 0.004
SR-MMP : 0.011
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.449
t1/2 : 0.733
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