Chemoinformaics analysis of Methyl heptanoate


Molecular Weight 144.214 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 20
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -1.91 nHRing 0
Solubility: LogP 2.358 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 25.6327
nHD 0 BPOL 18.6553
QED 0.929
Synth 3.939
Natural Product Likeliness 0.978
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.176
Pgp-sub 0.939
HIA 0.006
CACO-2 -4.653
MDCK 0.0000179
BBB 0.984
PPB 0.79728
VDSS 0.975
FU 0.132117
CYP1A2-inh 0.119
CYP1A2-sub 0.966
CYP2c19-inh 0.196
CYP2c19-sub 0.937
CYP2c9-inh 0.034
CYP2c9-sub 0.732
CYP2d6-inh 0.219
CYP2d6-sub 0.934
CYP3a4-inh 0.038
CYP3a4-sub 0.937
CL 13.074
T12 0.749
hERG 0.077
Ames 0.18
ROA 0.303
SkinSen 0.342
Carcinogencity 0.038
EI 0.013
Respiratory 0.906
NR-Aromatase 0.005
Antiviral No
Prediction 0.939148