Chemoinformaics analysis of cis-3-Hexenyl pentanoate


Molecular Weight 184.279 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 184.146 nRing 0
Solubility: LogS -3.926 nHRing 0
Solubility: LogP 3.702 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 0.455
Synth 1.812
Natural Product Likeliness 0.386
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.279
MDCK 0.0000297
BBB 0.916
PPB 0.840243
VDSS 0.634
FU 0.184339
CYP1A2-inh 0.961
CYP1A2-sub 0.308
CYP2c19-inh 0.75
CYP2c19-sub 0.573
CYP2c9-inh 0.642
CYP2c9-sub 0.681
CYP2d6-inh 0.011
CYP2d6-sub 0.089
CYP3a4-inh 0.068
CYP3a4-sub 0.208
CL 12.521
T12 0.715
hERG 0.042
Ames 0.006
ROA 0.072
SkinSen 0.883
Carcinogencity 0.291
EI 0.988
Respiratory 0.163
NR-Aromatase 0.005
Antiviral No
Prediction 0.726446