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


Molecular Weight 280.452 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 3
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS -5.23 nHRing 0
Solubility: LogP 6.652 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 2.292
Natural Product Likeliness 1.187
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.733
MDCK 0.0000192
BBB 0.196
PPB 0.983907
VDSS 0.626
FU 0.0161861
CYP1A2-inh 0.235
CYP1A2-sub 0.171
CYP2c19-inh 0.086
CYP2c19-sub 0.066
CYP2c9-inh 0.43
CYP2c9-sub 0.988
CYP2d6-inh 0.006
CYP2d6-sub 0.086
CYP3a4-inh 0.085
CYP3a4-sub 0.019
CL 3.327
T12 0.628
hERG 0.009
Ames 0.013
ROA 0.01
SkinSen 0.961
Carcinogencity 0.153
EI 0.98
Respiratory 0.712
NR-Aromatase 0.284
Antiviral Yes
Prediction 0.571581