Chemoinformaics analysis of octadeca-6,9,12,15-tetraenoic-acid


Molecular Weight 204.232 nRot 0
Heavy Atom Molecular Weight 196.168 nRig 22
Exact Molecular Weight 204.069 nRing 4
Solubility: LogS -6.984 nHRing 2
Solubility: LogP 8.224 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 0 No. of Arom Bond 17
nHA 2 APOL 30.9143
nHD 0 BPOL 10.3057
QED 0.38
Synth 4.832
Natural Product Likeliness 3.19
NR-PPAR-gamma 0.242
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.2
Pgp-sub 0
HIA 0.11
CACO-2 -4.987
MDCK 0.00000647
BBB 0.319
PPB 0.987636
VDSS 3.109
FU 0.0191624
CYP1A2-inh 0.032
CYP1A2-sub 0.671
CYP2c19-inh 0.072
CYP2c19-sub 0.985
CYP2c9-inh 0.114
CYP2c9-sub 0.844
CYP2d6-inh 0.075
CYP2d6-sub 0.9
CYP3a4-inh 0.389
CYP3a4-sub 0.647
CL 9.986
T12 0.013
hERG 0.005
Ames 0.016
ROA 0.259
SkinSen 0.012
Carcinogencity 0.177
EI 0.189
Respiratory 0.974
NR-Aromatase 0.649
Antiviral Yes
Prediction 0.624443