Chemoinformaics analysis of (10E,12Z)-9-HYDROXY-10,12-OCTADECADIENOIC-ACID


Molecular Weight 665.1 nRot 20
Heavy Atom Molecular Weight 588.492 nRig 23
Exact Molecular Weight 664.579 nRing 4
Solubility: LogS -7.512 nHRing 0
Solubility: LogP 11.344 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 124 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 128.232
nHD 1 BPOL 78.8477
QED 0.061
Synth 4.837
Natural Product Likeliness 2.153
NR-PPAR-gamma 0.483
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.037
Pgp-sub 0
HIA 0.003
CACO-2 -4.886
MDCK 0.0000126
BBB 0.233
PPB 1.00734
VDSS 2.691
FU 0.00786221
CYP1A2-inh 0.016
CYP1A2-sub 0.178
CYP2c19-inh 0.068
CYP2c19-sub 0.787
CYP2c9-inh 0.043
CYP2c9-sub 0.954
CYP2d6-inh 0.007
CYP2d6-sub 0.262
CYP3a4-inh 0.354
CYP3a4-sub 0.435
CL 7.436
T12 0.004
hERG 0.96
Ames 0.008
ROA 0.01
SkinSen 0.978
Carcinogencity 0.042
EI 0.007
Respiratory 0.919
NR-Aromatase 0.412
Antiviral Yes
Prediction 0.576771