Canonical Smiles : C(C=C(CO)C#N)OC1C(C(C(C(O1)CO)O)O)O
Inchi Key : FWAYDNJCBHNWQD-JVNCHOTKSA-N
IUPAC : (Z)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
Pubchem ID : 6438710
Smiles : N#CC(=CCOC1OC(CO)C(O)C(O)C1O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 275.1
Volume : 254.875
Density : 1.079
nHA : 8
nHD : 5
nRot : 5
nRing : 1
Max Ring : 6
nHet: 8
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 5
TPSA : 143.4
logS : -0.099
logP: -2.198
logD7.4 : -1.92
ABSORPTION
Caco-2 Permeability : -5.318
MDCK Permeability : 0.00122131
Pgp-inhibitor : 0.002
Pgp-substrate : 0.015
HIA : 0.92
F20% : 0.026
F30% : 0.827
DISTRIBUTION
PPB : 0.129517
VD : 0.368
BBB Penetration : 0.506
Fu : 0.715981
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.084
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.1
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.114
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.017
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MEDICINAL CHEMISTRY
QED : 0.34
SAscore : 4.309
Fsp : 0.727
MCE-18 : 22.737
NPscore : 2.245
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.056
H-HT : 0.212
DILI : 0.403
AMES Toxicity : 0.546
Rat Oral Acute Toxicity : 0.596
FDAMDD : 0.023
Skin Sensitization : 0.711
Carcinogencity : 0.165
Eye Corrosion : 0.003
Eye Irritation : 0.037
Respiratory Toxicity : 0.246
Bioconcentration Factor : 0.173
IGC50 : 1.261
LC50FM : 2.318
LC50DM : 2.277
NR-AR : 0.252
NR-AR-LBD: 0.114
NR-AhR : 0.004
NR-Aromatase : 0.031
NR-ER : 0.235
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.004
SR-ARE : 0.09
SR-ATAD5 : 0.029
SR-HSE : 0.006
SR-MMP : 0.006
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.432
t1/2 : 0.844
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