Chemoinformaics analysis of (Z)-9-HYDROXYOCTADEC-12-ENOIC ACID


Molecular Weight 298.467 nRot 15
Heavy Atom Molecular Weight 264.195 nRig 22
Exact Molecular Weight 298.251 nRing 0
Solubility: LogS -4.518 nHRing 0
Solubility: LogP 2.898 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 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 34 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 55.137
nHD 2 BPOL 34.977
QED 0.724
Synth 3.08
Natural Product Likeliness 0.781
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.842
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.848
MDCK 0.0000295
BBB 0.969
PPB 0.941348
VDSS 1.924
FU 0.0917343
CYP1A2-inh 0.829
CYP1A2-sub 0.941
CYP2c19-inh 0.044
CYP2c19-sub 0.895
CYP2c9-inh 0.024
CYP2c9-sub 0.771
CYP2d6-inh 0.51
CYP2d6-sub 0.925
CYP3a4-inh 0.729
CYP3a4-sub 0.812
CL 12.635
T12 0.274
hERG 0.403
Ames 0.119
ROA 0.812
SkinSen 0.63
Carcinogencity 0.537
EI 0.012
Respiratory 0.898
NR-Aromatase 0.092
Antiviral Yes
Prediction 0.556757