Chemoinformaics analysis of (E)-2-Hexenyl isobutyrate


Molecular Weight 170.252 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -3.139 nHRing 0
Solubility: LogP 3.137 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.3063
nHD 0 BPOL 20.6617
QED 0.468
Synth 2.459
Natural Product Likeliness 1.099
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.239
MDCK 0.0000296
BBB 0.982
PPB 0.745984
VDSS 1.46
FU 0.323833
CYP1A2-inh 0.918
CYP1A2-sub 0.399
CYP2c19-inh 0.323
CYP2c19-sub 0.803
CYP2c9-inh 0.14
CYP2c9-sub 0.859
CYP2d6-inh 0.048
CYP2d6-sub 0.593
CYP3a4-inh 0.065
CYP3a4-sub 0.216
CL 6.174
T12 0.869
hERG 0.022
Ames 0.006
ROA 0.033
SkinSen 0.599
Carcinogencity 0.26
EI 0.973
Respiratory 0.106
NR-Aromatase 0.005
Antiviral No
Prediction 0.935674