Chemoinformaics analysis of Octadecadienoic acid


Molecular Weight 280.452 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 8
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS -2.749 nHRing 0
Solubility: LogP 2.425 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 0.532
Synth 3.446
Natural Product Likeliness 1.948
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.447
MDCK 0.0000437
BBB 0.99
PPB 0.679968
VDSS 0.558
FU 0.232367
CYP1A2-inh 0.079
CYP1A2-sub 0.536
CYP2c19-inh 0.124
CYP2c19-sub 0.805
CYP2c9-inh 0.037
CYP2c9-sub 0.73
CYP2d6-inh 0.003
CYP2d6-sub 0.763
CYP3a4-inh 0.132
CYP3a4-sub 0.246
CL 14.178
T12 0.901
hERG 0.006
Ames 0.014
ROA 0.03
SkinSen 0.198
Carcinogencity 0.905
EI 0.469
Respiratory 0.062
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.573581