Chemoinformaics analysis of 3-Butenylglucosinolate


Molecular Weight 373.405 nRot 7
Heavy Atom Molecular Weight 354.253 nRig 2
Exact Molecular Weight 373.05 nRing 1
Solubility: LogS 0.442 nHRing 1
Solubility: LogP 0.796 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 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 11 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 45.1571
nHD 5 BPOL 31.6489
QED 0.5
Synth 2.682
Natural Product Likeliness 2.338
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.588
MDCK 0.0000267
BBB 0.544
PPB 0.33308
VDSS 0.317
FU 0.67873
CYP1A2-inh 0.046
CYP1A2-sub 0.471
CYP2c19-inh 0.051
CYP2c19-sub 0.072
CYP2c9-inh 0.054
CYP2c9-sub 0.317
CYP2d6-inh 0.028
CYP2d6-sub 0.187
CYP3a4-inh 0.012
CYP3a4-sub 0.074
CL 5.154
T12 0.897
hERG 0.013
Ames 0.01
ROA 0.41
SkinSen 0.503
Carcinogencity 0.126
EI 0.996
Respiratory 0.046
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.94451