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Details of : Diallyl Sulphate
Canonical Smiles : C=CCOS(=O)(=O)OCC=C
Inchi Key : KVVXFPNTQJIKNH-UHFFFAOYSA-N
IUPAC : bis(prop-2-enyl) sulfate
Pubchem ID : 21989616
Smiles : C=CCOS(=O)(=O)OCC=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.03
Volume : 160.729
Density : 1.108
nHA : 4
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 4
Flexibility : 1.5
Stereo Centers : 0
TPSA : 52.6
logS : -1.636
logP: 0.932
logD7.4 : 0.812
ABSORPTION
Caco-2 Permeability : -4.386
MDCK Permeability : 0.0000312892
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.003
F20% : 0.908
F30% : 0.987
DISTRIBUTION
PPB : 0.705167
VD : 0.5
BBB Penetration : 0.017
Fu : 0.177026
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.474
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.311
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.324
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.334
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.127
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MEDICINAL CHEMISTRY
QED : 0.56
SAscore : 3.477
Fsp : 0.333
MCE-18 : 0
NPscore : 0.625
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.898
DILI : 0.487
AMES Toxicity : 0.997
Rat Oral Acute Toxicity : 0.982
FDAMDD : 0.871
Skin Sensitization : 0.969
Carcinogencity : 0.922
Eye Corrosion : 0.977
Eye Irritation : 0.993
Respiratory Toxicity : 0.982
Bioconcentration Factor : 0.483
IGC50 : 2.66
LC50FM : 6.292
LC50DM : 4.276
NR-AR : 0.003
NR-AR-LBD: 0.008
NR-AhR : 0.11
NR-Aromatase : 0.006
NR-ER : 0.243
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.731
SR-ARE : 0.044
SR-ATAD5 : 0.005
SR-HSE : 0.013
SR-MMP : 0.011
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.095
t1/2 : 0.473
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