Chemoinformaics analysis of Heptyl 2-methylbutyrate


Molecular Weight 200.322 nRot 8
Heavy Atom Molecular Weight 176.13 nRig 15
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -4.044 nHRing 0
Solubility: LogP 7.541 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 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 24 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 37.647
nHD 0 BPOL 26.681
QED 0.246
Synth 3.607
Natural Product Likeliness 2.051
NR-PPAR-gamma 0.886
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.988
Pgp-sub 0.06
HIA 0.038
CACO-2 -4.742
MDCK 0.0000174
BBB 0.009
PPB 0.93537
VDSS 3.07
FU 0.0766275
CYP1A2-inh 0.471
CYP1A2-sub 0.492
CYP2c19-inh 0.885
CYP2c19-sub 0.121
CYP2c9-inh 0.879
CYP2c9-sub 0.941
CYP2d6-inh 0.425
CYP2d6-sub 0.285
CYP3a4-inh 0.22
CYP3a4-sub 0.137
CL 9.094
T12 0.079
hERG 0.01
Ames 0.031
ROA 0.295
SkinSen 0.44
Carcinogencity 0.306
EI 0.03
Respiratory 0.493
NR-Aromatase 0.854
Antiviral Yes
Prediction 0.6914