Chemoinformaics analysis of Glycerides, C14-18


Molecular Weight 288.428 nRot 14
Heavy Atom Molecular Weight 256.172 nRig 22
Exact Molecular Weight 288.23 nRing 0
Solubility: LogS -6.435 nHRing 0
Solubility: LogP 6.406 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 51.2654
nHD 2 BPOL 34.7066
QED 0.439
Synth 4.509
Natural Product Likeliness 2.407
NR-PPAR-gamma 0.103
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.879
Pgp-sub 0
HIA 0.004
CACO-2 -4.936
MDCK 0.0000095
BBB 0.973
PPB 0.983153
VDSS 1.448
FU 0.0147309
CYP1A2-inh 0.039
CYP1A2-sub 0.556
CYP2c19-inh 0.073
CYP2c19-sub 0.945
CYP2c9-inh 0.11
CYP2c9-sub 0.377
CYP2d6-inh 0.001
CYP2d6-sub 0.574
CYP3a4-inh 0.162
CYP3a4-sub 0.675
CL 20.42
T12 0.059
hERG 0.039
Ames 0.018
ROA 0.268
SkinSen 0.039
Carcinogencity 0.018
EI 0.009
Respiratory 0.891
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.721788