Chemoinformaics analysis of [(E)-HEX-2-ENYL] HEXANOATE


Molecular Weight 198.306 nRot 8
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 198.162 nRing 0
Solubility: LogS -1.378 nHRing 0
Solubility: LogP 1.677 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 36.3134
nHD 0 BPOL 24.6746
QED 0.416
Synth 2.281
Natural Product Likeliness 1.575
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.176
MDCK 0.0000283
BBB 0.731
PPB 0.648257
VDSS 1.22
FU 0.47226
CYP1A2-inh 0.959
CYP1A2-sub 0.931
CYP2c19-inh 0.773
CYP2c19-sub 0.809
CYP2c9-inh 0.236
CYP2c9-sub 0.262
CYP2d6-inh 0.18
CYP2d6-sub 0.234
CYP3a4-inh 0.058
CYP3a4-sub 0.315
CL 9.48
T12 0.794
hERG 0.021
Ames 0.015
ROA 0.02
SkinSen 0.722
Carcinogencity 0.134
EI 0.992
Respiratory 0.26
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.594668