Chemoinformaics analysis of Butyric acid 1-hexenyl ester


Molecular Weight 170.252 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -2.998 nHRing 0
Solubility: LogP 3.131 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 0.348
Synth 2.585
Natural Product Likeliness 1.948
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.104
Pgp-sub 0.011
HIA 0.003
CACO-2 -4.359
MDCK 0.0000326
BBB 0.989
PPB 0.772672
VDSS 0.404
FU 0.320163
CYP1A2-inh 0.971
CYP1A2-sub 0.696
CYP2c19-inh 0.679
CYP2c19-sub 0.631
CYP2c9-inh 0.443
CYP2c9-sub 0.958
CYP2d6-inh 0.22
CYP2d6-sub 0.448
CYP3a4-inh 0.192
CYP3a4-sub 0.215
CL 5.883
T12 0.856
hERG 0.011
Ames 0.015
ROA 0.083
SkinSen 0.954
Carcinogencity 0.74
EI 0.983
Respiratory 0.568
NR-Aromatase 0.004
Antiviral No
Prediction 0.955674