Chemoinformaics analysis of OCTANOIC-ACID-METHYL-ESTER


Molecular Weight 144.214 nRot 6
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -2.334 nHRing 0
Solubility: LogP 2.85 No. of Aliphatic Rings 0
Acid Count 1 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 1 APOL 25.6327
nHD 1 BPOL 16.9193
QED 0.581
Synth 1.483
Natural Product Likeliness 0.694
NR-PPAR-gamma 0.865
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.782
MDCK 0.0000297
BBB 0.87
PPB 0.891833
VDSS 0.247
FU 0.141753
CYP1A2-inh 0.057
CYP1A2-sub 0.541
CYP2c19-inh 0.023
CYP2c19-sub 0.651
CYP2c9-inh 0.035
CYP2c9-sub 0.965
CYP2d6-inh 0.01
CYP2d6-sub 0.164
CYP3a4-inh 0.007
CYP3a4-sub 0.04
CL 3.966
T12 0.799
hERG 0.015
Ames 0.007
ROA 0.108
SkinSen 0.279
Carcinogencity 0.193
EI 0.99
Respiratory 0.25
NR-Aromatase 0.009
Antiviral No
Prediction 0.945148