Chemoinformaics analysis of 1-Methylethyl glucosinolate


Molecular Weight 361.394 nRot 5
Heavy Atom Molecular Weight 342.242 nRig 27
Exact Molecular Weight 361.05 nRing 1
Solubility: LogS -4.09 nHRing 1
Solubility: LogP 5.92 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 10 APOL 43.4871
nHD 5 BPOL 31.6489
QED 0.405
Synth 4.779
Natural Product Likeliness 3.192
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.024
Pgp-sub 0
HIA 0.016
CACO-2 -5.369
MDCK 0.0000124
BBB 0.128
PPB 0.963054
VDSS 1.013
FU 0.0241603
CYP1A2-inh 0.004
CYP1A2-sub 0.467
CYP2c19-inh 0.015
CYP2c19-sub 0.96
CYP2c9-inh 0.104
CYP2c9-sub 0.417
CYP2d6-inh 0.008
CYP2d6-sub 0.357
CYP3a4-inh 0.126
CYP3a4-sub 0.359
CL 2.348
T12 0.026
hERG 0.002
Ames 0.047
ROA 0.044
SkinSen 0.03
Carcinogencity 0.019
EI 0.67
Respiratory 0.937
NR-Aromatase 0.576
Antiviral Yes
Prediction 0.788075