Chemoinformaics analysis of 3-TRANS,9-CIS,12-CIS,15-CIS-OCTADECATETRAENOIC-ACID


Molecular Weight 442.728 nRot 4
Heavy Atom Molecular Weight 392.328 nRig 22
Exact Molecular Weight 442.381 nRing 4
Solubility: LogS -6.75 nHRing 0
Solubility: LogP 7.222 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 85.0436
nHD 1 BPOL 51.0284
QED 0.444
Synth 4.754
Natural Product Likeliness 3.068
NR-PPAR-gamma 0.502
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.011
CACO-2 -5.082
MDCK 0.0000089
BBB 0.213
PPB 1.00575
VDSS 0.936
FU 0.0183232
CYP1A2-inh 0.017
CYP1A2-sub 0.511
CYP2c19-inh 0.037
CYP2c19-sub 0.965
CYP2c9-inh 0.1
CYP2c9-sub 0.879
CYP2d6-inh 0.004
CYP2d6-sub 0.221
CYP3a4-inh 0.125
CYP3a4-sub 0.564
CL 16.107
T12 0.03
hERG 0.005
Ames 0.022
ROA 0.184
SkinSen 0.021
Carcinogencity 0.04
EI 0.031
Respiratory 0.956
NR-Aromatase 0.597
Antiviral No
Prediction 0.658468