Chemoinformaics analysis of 12-Octadecenoic acid, 9-oxo-, (12Z)-


Molecular Weight 296.451 nRot 15
Heavy Atom Molecular Weight 264.195 nRig 24
Exact Molecular Weight 296.235 nRing 0
Solubility: LogS -6.494 nHRing 0
Solubility: LogP 4.09 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 2 APOL 53.8034
nHD 1 BPOL 33.8386
QED 0.408
Synth 2.834
Natural Product Likeliness 0.908
NR-PPAR-gamma 0.064
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.152
Pgp-sub 0.004
HIA 0.002
CACO-2 -4.813
MDCK 0.0000326
BBB 0.517
PPB 0.869835
VDSS 1.934
FU 0.124308
CYP1A2-inh 0.946
CYP1A2-sub 0.958
CYP2c19-inh 0.062
CYP2c19-sub 0.913
CYP2c9-inh 0.096
CYP2c9-sub 0.908
CYP2d6-inh 0.523
CYP2d6-sub 0.936
CYP3a4-inh 0.388
CYP3a4-sub 0.398
CL 10.268
T12 0.159
hERG 0.779
Ames 0.661
ROA 0.674
SkinSen 0.728
Carcinogencity 0.852
EI 0.012
Respiratory 0.944
NR-Aromatase 0.353
Antiviral Yes
Prediction 0.550941