Chemoinformaics analysis of n-Propyl 9,12-octadecadienoate


Molecular Weight 322.533 nRot 16
Heavy Atom Molecular Weight 284.229 nRig 3
Exact Molecular Weight 322.287 nRing 0
Solubility: LogS -3.765 nHRing 0
Solubility: LogP 5.802 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 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 21 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 62.0121
nHD 0 BPOL 40.7259
QED 0.178
Synth 2.37
Natural Product Likeliness 0.83
NR-PPAR-gamma 0.19
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.048
CACO-2 -4.889
MDCK 0.0000491
BBB 0.278
PPB 0.987204
VDSS 3.041
FU 0.0108191
CYP1A2-inh 0.428
CYP1A2-sub 0.227
CYP2c19-inh 0.478
CYP2c19-sub 0.069
CYP2c9-inh 0.361
CYP2c9-sub 0.949
CYP2d6-inh 0.595
CYP2d6-sub 0.864
CYP3a4-inh 0.768
CYP3a4-sub 0.109
CL 5.126
T12 0.905
hERG 0.473
Ames 0.175
ROA 0.043
SkinSen 0.963
Carcinogencity 0.22
EI 0.69
Respiratory 0.662
NR-Aromatase 0.194
Antiviral No
Prediction 0.564055