Chemoinformaics analysis of Octadecanoic acid, 2,3-dihydroxypropyl ester


Molecular Weight 358.563 nRot 19
Heavy Atom Molecular Weight 316.227 nRig 1
Exact Molecular Weight 358.308 nRing 0
Solubility: LogS -4.526 nHRing 0
Solubility: LogP 6.765 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 66.2833
nHD 2 BPOL 44.7387
QED 0.248
Synth 2.536
Natural Product Likeliness 0.65
NR-PPAR-gamma 0.732
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.9
HIA 0.011
CACO-2 -4.867
MDCK 0.0000278
BBB 0.049
PPB 0.973939
VDSS 0.729
FU 0.0147039
CYP1A2-inh 0.341
CYP1A2-sub 0.162
CYP2c19-inh 0.275
CYP2c19-sub 0.053
CYP2c9-inh 0.205
CYP2c9-sub 0.913
CYP2d6-inh 0.015
CYP2d6-sub 0.047
CYP3a4-inh 0.39
CYP3a4-sub 0.052
CL 7.36
T12 0.527
hERG 0.254
Ames 0.018
ROA 0.017
SkinSen 0.941
Carcinogencity 0.067
EI 0.146
Respiratory 0.452
NR-Aromatase 0.302
Antiviral Yes
Prediction 0.787489