Chemoinformaics analysis of 9,12-Octadecadienoic acid (Z,Z)


Molecular Weight 562.92 nRot 29
Heavy Atom Molecular Weight 496.392 nRig 2
Exact Molecular Weight 562.496 nRing 0
Solubility: LogS -5.559 nHRing 0
Solubility: LogP 7.131 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 2 APOL 107.336
nHD 2 BPOL 67.9477
QED 0.291
Synth 2.033
Natural Product Likeliness 0.869
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.922
MDCK 0.0000232
BBB 0.101
PPB 0.987626
VDSS 0.74
FU 0.0123849
CYP1A2-inh 0.32
CYP1A2-sub 0.183
CYP2c19-inh 0.184
CYP2c19-sub 0.068
CYP2c9-inh 0.256
CYP2c9-sub 0.99
CYP2d6-inh 0.007
CYP2d6-sub 0.067
CYP3a4-inh 0.054
CYP3a4-sub 0.016
CL 2.573
T12 0.546
hERG 0.038
Ames 0.004
ROA 0.016
SkinSen 0.951
Carcinogencity 0.084
EI 0.97
Respiratory 0.704
NR-Aromatase 0.149
Antiviral No
Prediction 0.581705