Chemoinformaics analysis of HEXYL (E)-2-METHYLPENT-3-ENOATE


Molecular Weight 198.306 nRot 7
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 198.162 nRing 0
Solubility: LogS -3.194 nHRing 0
Solubility: LogP 2.819 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 0.72
Synth 1.592
Natural Product Likeliness 0.178
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.511
MDCK 0.0000215
BBB 0.566
PPB 0.747091
VDSS 0.488
FU 0.246409
CYP1A2-inh 0.958
CYP1A2-sub 0.631
CYP2c19-inh 0.825
CYP2c19-sub 0.138
CYP2c9-inh 0.573
CYP2c9-sub 0.918
CYP2d6-inh 0.282
CYP2d6-sub 0.606
CYP3a4-inh 0.093
CYP3a4-sub 0.215
CL 11.326
T12 0.865
hERG 0.048
Ames 0.132
ROA 0.837
SkinSen 0.439
Carcinogencity 0.396
EI 0.987
Respiratory 0.171
NR-Aromatase 0.045
Antiviral Yes
Prediction 0.610584