Chemoinformaics analysis of cis-3-Hexenyl isovalerate


Molecular Weight 184.279 nRot 6
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 184.146 nRing 0
Solubility: LogS -6.814 nHRing 0
Solubility: LogP 7.636 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 33.3099
nHD 0 BPOL 22.6681
QED 0.257
Synth 1.876
Natural Product Likeliness 0.014
NR-PPAR-gamma 0.075
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.745
MDCK 0.0000155
BBB 0.16
PPB 0.977134
VDSS 2.274
FU 0.0184
CYP1A2-inh 0.227
CYP1A2-sub 0.18
CYP2c19-inh 0.358
CYP2c19-sub 0.063
CYP2c9-inh 0.167
CYP2c9-sub 0.958
CYP2d6-inh 0.057
CYP2d6-sub 0.009
CYP3a4-inh 0.228
CYP3a4-sub 0.06
CL 5.162
T12 0.237
hERG 0.106
Ames 0.004
ROA 0.02
SkinSen 0.954
Carcinogencity 0.063
EI 0.966
Respiratory 0.834
NR-Aromatase 0.045
Antiviral No
Prediction 0.734341