Chemoinformaics analysis of METHYL ISOSTEARATE


Molecular Weight 298.511 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 1
Exact Molecular Weight 298.287 nRing 0
Solubility: LogS -6.868 nHRing 0
Solubility: LogP 7.832 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 58.6721
nHD 0 BPOL 40.7259
QED 0.263
Synth 1.869
Natural Product Likeliness 0.37
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.751
MDCK 0.0000134
BBB 0.233
PPB 0.971758
VDSS 2.235
FU 0.0164098
CYP1A2-inh 0.245
CYP1A2-sub 0.195
CYP2c19-inh 0.409
CYP2c19-sub 0.121
CYP2c9-inh 0.222
CYP2c9-sub 0.97
CYP2d6-inh 0.066
CYP2d6-sub 0.03
CYP3a4-inh 0.331
CYP3a4-sub 0.075
CL 5.19
T12 0.182
hERG 0.177
Ames 0.005
ROA 0.021
SkinSen 0.956
Carcinogencity 0.053
EI 0.962
Respiratory 0.885
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.534556