Chemoinformaics analysis of 12-Octadecadienoic acid


Molecular Weight 280.452 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 3
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS -4.16 nHRing 0
Solubility: LogP 6.075 No. of Aliphatic Rings 0
Acid Count 1 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 2 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 18 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 1 APOL 53.0014
nHD 1 BPOL 32.9706
QED 0.318
Synth 2.356
Natural Product Likeliness 1.016
NR-PPAR-gamma 0.972
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.043
CACO-2 -5.106
MDCK 0.0000405
BBB 0.01
PPB 1.00065
VDSS 0.722
FU 0.00512799
CYP1A2-inh 0.232
CYP1A2-sub 0.19
CYP2c19-inh 0.099
CYP2c19-sub 0.066
CYP2c9-inh 0.308
CYP2c9-sub 0.994
CYP2d6-inh 0.07
CYP2d6-sub 0.403
CYP3a4-inh 0.067
CYP3a4-sub 0.02
CL 2.067
T12 0.863
hERG 0.043
Ames 0.001
ROA 0.01
SkinSen 0.939
Carcinogencity 0.042
EI 0.959
Respiratory 0.462
NR-Aromatase 0.091
Antiviral Yes
Prediction 0.571581