Chemoinformaics analysis of Stearic acid Methyl Ester


Molecular Weight 298.511 nRot 16
Heavy Atom Molecular Weight 260.207 nRig 1
Exact Molecular Weight 298.287 nRing 0
Solubility: LogS -6.888 nHRing 0
Solubility: LogP 8.049 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 0.243
Synth 1.762
Natural Product Likeliness 0.229
NR-PPAR-gamma 0.129
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.864
MDCK 0.0000139
BBB 0.197
PPB 0.9735
VDSS 2.647
FU 0.0140915
CYP1A2-inh 0.317
CYP1A2-sub 0.195
CYP2c19-inh 0.378
CYP2c19-sub 0.068
CYP2c9-inh 0.144
CYP2c9-sub 0.948
CYP2d6-inh 0.201
CYP2d6-sub 0.052
CYP3a4-inh 0.335
CYP3a4-sub 0.051
CL 4.767
T12 0.201
hERG 0.3
Ames 0.006
ROA 0.022
SkinSen 0.96
Carcinogencity 0.05
EI 0.964
Respiratory 0.903
NR-Aromatase 0.043
Antiviral No
Prediction 0.615482