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Details of : Glucosinolates
Canonical Smiles : [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=NOS([O-])(=O)=O)/
Inchi Key :
IUPAC :
Pubchem ID : CHEBI:24279
Smiles : O=S(=O)(O)O/N=CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 319
Volume : 245.562
Density : 1.299
nHA : 10
nHD : 5
nRot : 5
nRing : 1
Max Ring : 6
nHet: 12
fChar : 0
nRig : 9
Flexibility : 0.556
Stereo Centers : 5
TPSA : 166.11
logS : -0.057
logP: -1.658
logD7.4 : -1.496
ABSORPTION
Caco-2 Permeability : -5.675
MDCK Permeability : 0.0000237808
Pgp-inhibitor : 0.005
Pgp-substrate : 0.58
HIA : 0.965
F20% : 0.252
F30% : 0.997
DISTRIBUTION
PPB : 0.629393
VD : 0.69
BBB Penetration : 0.093
Fu : 0.481158
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.059
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.21
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.11
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.155
SAscore : 4.767
Fsp : 0.857
MCE-18 : 30.462
NPscore : 1.35
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.778
DILI : 0.083
AMES Toxicity : 0.107
Rat Oral Acute Toxicity : 0.367
FDAMDD : 0.01
Skin Sensitization : 0.223
Carcinogencity : 0.453
Eye Corrosion : 0.006
Eye Irritation : 0.107
Respiratory Toxicity : 0.938
Bioconcentration Factor : 0.362
IGC50 : 2.897
LC50FM : 4.141
LC50DM : 4.981
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.009
NR-ER : 0.269
NR-ER-LBD : 0.038
NR-PPAR-gamma : 0.004
SR-ARE : 0.079
SR-ATAD5 : 0.005
SR-HSE : 0.007
SR-MMP : 0.004
SR-p53 : 0.034
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.519
t1/2 : 0.759
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