Chemoinformaics analysis of 2-(8,11,14-Heptadecatrienyl)-6-hydroxybenzoic acid


Molecular Weight 370.533 nRot 14
Heavy Atom Molecular Weight 336.261 nRig 10
Exact Molecular Weight 370.251 nRing 1
Solubility: LogS -2.976 nHRing 0
Solubility: LogP 6.862 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 3 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 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 65.157
nHD 2 BPOL 34.977
QED 0.279
Synth 2.738
Natural Product Likeliness 1.221
NR-PPAR-gamma 0.975
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.024
CACO-2 -5.196
MDCK 0.0000221
BBB 0.002
PPB 1.0119
VDSS 0.177
FU 0.0051
CYP1A2-inh 0.371
CYP1A2-sub 0.166
CYP2c19-inh 0.379
CYP2c19-sub 0.052
CYP2c9-inh 0.584
CYP2c9-sub 0.979
CYP2d6-inh 0.87
CYP2d6-sub 0.495
CYP3a4-inh 0.246
CYP3a4-sub 0.028
CL 1.526
T12 0.845
hERG 0.111
Ames 0.002
ROA 0.008
SkinSen 0.947
Carcinogencity 0.033
EI 0.954
Respiratory 0.917
NR-Aromatase 0.182
Antiviral Yes
Prediction 0.591013