Chemoinformaics analysis of 2-NAPHTHALEN-1-YLACETAMIDE


Molecular Weight 185.226 nRot 2
Heavy Atom Molecular Weight 174.138 nRig 11
Exact Molecular Weight 185.084 nRing 2
Solubility: LogS -6.926 nHRing 0
Solubility: LogP 9.347 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 1 APOL 29.2767
nHD 1 BPOL 11.3333
QED 0.37
Synth 3.786
Natural Product Likeliness 1.571
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.05
Pgp-sub 0
HIA 0.003
CACO-2 -4.855
MDCK 0.00000758
BBB 0.838
PPB 1.00603
VDSS 5.329
FU 0.0184624
CYP1A2-inh 0.1
CYP1A2-sub 0.208
CYP2c19-inh 0.316
CYP2c19-sub 0.89
CYP2c9-inh 0.16
CYP2c9-sub 0.948
CYP2d6-inh 0.219
CYP2d6-sub 0.277
CYP3a4-inh 0.331
CYP3a4-sub 0.138
CL 8.243
T12 0.029
hERG 0.021
Ames 0.04
ROA 0.036
SkinSen 0.954
Carcinogencity 0.029
EI 0.45
Respiratory 0.34
NR-Aromatase 0.621
Antiviral No
Prediction 0.638211