Chemoinformaics analysis of NICOTINIC ACID ETHYL ESTER


Molecular Weight 151.165 nRot 2
Heavy Atom Molecular Weight 142.093 nRig 7
Exact Molecular Weight 151.063 nRing 1
Solubility: LogS -0.623 nHRing 1
Solubility: LogP 1.177 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 22.0651
nHD 0 BPOL 12.7729
QED 0.597
Synth 1.573
Natural Product Likeliness -0.981
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.144
MDCK 0.0000372
BBB 0.936
PPB 0.553449
VDSS 1.332
FU 0.440436
CYP1A2-inh 0.964
CYP1A2-sub 0.542
CYP2c19-inh 0.522
CYP2c19-sub 0.463
CYP2c9-inh 0.086
CYP2c9-sub 0.291
CYP2d6-inh 0.117
CYP2d6-sub 0.249
CYP3a4-inh 0.203
CYP3a4-sub 0.263
CL 12.229
T12 0.811
hERG 0.057
Ames 0.013
ROA 0.098
SkinSen 0.766
Carcinogencity 0.165
EI 0.987
Respiratory 0.069
NR-Aromatase 0.063
Antiviral No
Prediction 0.891855