Chemoinformaics analysis of Methyl 2-methyloctanoate


Molecular Weight 172.268 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 16
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -2.894 nHRing 0
Solubility: LogP 2.46 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 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 20 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 31.6399
nHD 0 BPOL 22.6681
QED 0.771
Synth 3.651
Natural Product Likeliness 0.6
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.754
Pgp-sub 0.134
HIA 0.005
CACO-2 -4.627
MDCK 0.0000386
BBB 0.978
PPB 0.35295
VDSS 1.064
FU 0.309591
CYP1A2-inh 0.053
CYP1A2-sub 0.24
CYP2c19-inh 0.039
CYP2c19-sub 0.929
CYP2c9-inh 0.014
CYP2c9-sub 0.529
CYP2d6-inh 0.926
CYP2d6-sub 0.859
CYP3a4-inh 0.043
CYP3a4-sub 0.853
CL 10.227
T12 0.857
hERG 0.804
Ames 0.007
ROA 0.025
SkinSen 0.36
Carcinogencity 0.062
EI 0.011
Respiratory 0.938
NR-Aromatase 0.002
Antiviral No
Prediction 0.902474