Chemoinformaics analysis of (9S,10E,12Z,15Z)-9-HYDROXY-10,12,15-OCTADECATRIENOIC-ACID


Molecular Weight 294.435 nRot 13
Heavy Atom Molecular Weight 264.195 nRig 4
Exact Molecular Weight 294.219 nRing 0
Solubility: LogS -3.48 nHRing 0
Solubility: LogP 4.398 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 3 No. of Arom Bond 0
nHA 2 APOL 52.4698
nHD 2 BPOL 30.9642
QED 0.296
Synth 3.165
Natural Product Likeliness 1.937
NR-PPAR-gamma 0.938
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.01
HIA 0.071
CACO-2 -4.739
MDCK 0.0000207
BBB 0.604
PPB 0.968459
VDSS 0.545
FU 0.0230624
CYP1A2-inh 0.046
CYP1A2-sub 0.205
CYP2c19-inh 0.017
CYP2c19-sub 0.324
CYP2c9-inh 0.036
CYP2c9-sub 0.986
CYP2d6-inh 0.004
CYP2d6-sub 0.255
CYP3a4-inh 0.039
CYP3a4-sub 0.042
CL 4.266
T12 0.87
hERG 0.025
Ames 0.034
ROA 0.371
SkinSen 0.968
Carcinogencity 0.627
EI 0.566
Respiratory 0.953
NR-Aromatase 0.182
Antiviral Yes
Prediction 0.547253