Chemoinformaics analysis of Nonacosanoic acid


Molecular Weight 438.781 nRot 27
Heavy Atom Molecular Weight 380.317 nRig 24
Exact Molecular Weight 438.444 nRing 0
Solubility: LogS -2.81 nHRing 0
Solubility: LogP 1.376 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 88.708
nHD 1 BPOL 59.054
QED 0.821
Synth 6.438
Natural Product Likeliness 2.407
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.472
Pgp-sub 0.667
HIA 0.364
CACO-2 -5.086
MDCK 0.0000349
BBB 0.232
PPB 0.0961997
VDSS 1.41
FU 0.778668
CYP1A2-inh 0.014
CYP1A2-sub 0.814
CYP2c19-inh 0.062
CYP2c19-sub 0.947
CYP2c9-inh 0.015
CYP2c9-sub 0.195
CYP2d6-inh 0.01
CYP2d6-sub 0.704
CYP3a4-inh 0.283
CYP3a4-sub 0.917
CL 7.078
T12 0.051
hERG 0.718
Ames 0.812
ROA 0.625
SkinSen 0.125
Carcinogencity 0.763
EI 0.005
Respiratory 0.905
NR-Aromatase 0.927
Antiviral No
Prediction 0.631678