Chemoinformaics analysis of STEARIC ACID ETHYL ESTER


Molecular Weight 312.538 nRot 17
Heavy Atom Molecular Weight 272.218 nRig 1
Exact Molecular Weight 312.303 nRing 0
Solubility: LogS -6.953 nHRing 0
Solubility: LogP 8.286 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 61.6757
nHD 0 BPOL 42.7323
QED 0.218
Synth 1.78
Natural Product Likeliness 0.111
NR-PPAR-gamma 0.113
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.856
MDCK 0.0000143
BBB 0.083
PPB 0.973572
VDSS 2.59
FU 0.0141113
CYP1A2-inh 0.279
CYP1A2-sub 0.179
CYP2c19-inh 0.394
CYP2c19-sub 0.06
CYP2c9-inh 0.146
CYP2c9-sub 0.941
CYP2d6-inh 0.251
CYP2d6-sub 0.035
CYP3a4-inh 0.297
CYP3a4-sub 0.056
CL 4.45
T12 0.168
hERG 0.293
Ames 0.005
ROA 0.029
SkinSen 0.96
Carcinogencity 0.047
EI 0.956
Respiratory 0.896
NR-Aromatase 0.083
Antiviral No
Prediction 0.526842