Chemoinformaics analysis of 7Z-octadecenoic acid


Molecular Weight 282.468 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 0
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -5.172 nHRing 0
Solubility: LogP 5.187 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 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 34 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 54.335
nHD 1 BPOL 34.977
QED 0.547
Synth 2.378
Natural Product Likeliness 1.018
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.28
MDCK 0.0000156
BBB 0.762
PPB 0.961832
VDSS 2.283
FU 0.0314353
CYP1A2-inh 0.922
CYP1A2-sub 0.594
CYP2c19-inh 0.483
CYP2c19-sub 0.853
CYP2c9-inh 0.713
CYP2c9-sub 0.87
CYP2d6-inh 0.034
CYP2d6-sub 0.07
CYP3a4-inh 0.066
CYP3a4-sub 0.194
CL 8.48
T12 0.202
hERG 0.021
Ames 0.006
ROA 0.043
SkinSen 0.508
Carcinogencity 0.067
EI 0.986
Respiratory 0.365
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.576912