Chemoinformaics analysis of Nonahexacontanoic acid


Molecular Weight 999.861 nRot 67
Heavy Atom Molecular Weight 860.757 nRig 31
Exact Molecular Weight 999.07 nRing 0
Solubility: LogS -2.473 nHRing 0
Solubility: LogP 3.926 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 209 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 71 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 138 No. of Saturated Hetero Cycles 0
No. of Carbon atom 69 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 208.851
nHD 1 BPOL 139.311
QED 0.478
Synth 4.061
Natural Product Likeliness 1.203
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.588
Pgp-sub 0.698
HIA 0.006
CACO-2 -5.568
MDCK 0.00000647
BBB 0.73
PPB 0.872349
VDSS 2.312
FU 0.0855127
CYP1A2-inh 0.059
CYP1A2-sub 0.942
CYP2c19-inh 0.084
CYP2c19-sub 0.912
CYP2c9-inh 0.008
CYP2c9-sub 0.253
CYP2d6-inh 0.759
CYP2d6-sub 0.949
CYP3a4-inh 0.125
CYP3a4-sub 0.921
CL 6.072
T12 0.464
hERG 0.969
Ames 0.111
ROA 0.771
SkinSen 0.473
Carcinogencity 0.033
EI 0.007
Respiratory 0.919
NR-Aromatase 0.286
Antiviral Yes
Prediction 0.571333