Chemoinformaics analysis of Ethyl nicotinate


Molecular Weight 151.165 nRot 2
Heavy Atom Molecular Weight 142.093 nRig 0
Exact Molecular Weight 151.063 nRing 1
Solubility: LogS -6.22 nHRing 1
Solubility: LogP 5.85 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 0.494
Synth 2.806
Natural Product Likeliness 1.189
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.358
MDCK 0.00000996
BBB 0.578
PPB 0.976929
VDSS 2.689
FU 0.0253223
CYP1A2-inh 0.642
CYP1A2-sub 0.752
CYP2c19-inh 0.423
CYP2c19-sub 0.908
CYP2c9-inh 0.487
CYP2c9-sub 0.714
CYP2d6-inh 0.026
CYP2d6-sub 0.065
CYP3a4-inh 0.349
CYP3a4-sub 0.312
CL 9.492
T12 0.116
hERG 0.023
Ames 0.005
ROA 0.027
SkinSen 0.496
Carcinogencity 0.042
EI 0.987
Respiratory 0.102
NR-Aromatase 0.003
Antiviral No
Prediction 0.891855