Chemoinformaics analysis of 9-HYDROXYNONANOIC ACID


Molecular Weight 174.24 nRot 8
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 174.126 nRing 0
Solubility: LogS -0.201 nHRing 0
Solubility: LogP 0.874 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 29.4383
nHD 2 BPOL 18.9257
QED 0.665
Synth 1.53
Natural Product Likeliness 0.369
NR-PPAR-gamma 0.949
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.013
CACO-2 -5.105
MDCK 0.0000255
BBB 0.104
PPB 0.578279
VDSS 0.237
FU 0.369359
CYP1A2-inh 0.028
CYP1A2-sub 0.076
CYP2c19-inh 0.035
CYP2c19-sub 0.065
CYP2c9-inh 0.03
CYP2c9-sub 0.96
CYP2d6-inh 0.01
CYP2d6-sub 0.393
CYP3a4-inh 0.014
CYP3a4-sub 0.116
CL 13.961
T12 0.916
hERG 0.017
Ames 0.09
ROA 0.448
SkinSen 0.374
Carcinogencity 0.382
EI 0.984
Respiratory 0.044
NR-Aromatase 0.006
Antiviral No
Prediction 0.944874