Chemoinformaics analysis of 2-Acetylnaphthalene


Molecular Weight 170.211 nRot 1
Heavy Atom Molecular Weight 160.131 nRig 12
Exact Molecular Weight 170.073 nRing 2
Solubility: LogS -3.506 nHRing 0
Solubility: LogP 2.769 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 1 APOL 27.5099
nHD 0 BPOL 10.9001
QED 0.601
Synth 1.382
Natural Product Likeliness -0.387
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.428
MDCK 0.0000203
BBB 0.522
PPB 0.948401
VDSS 0.617
FU 0.0615607
CYP1A2-inh 0.984
CYP1A2-sub 0.487
CYP2c19-inh 0.76
CYP2c19-sub 0.097
CYP2c9-inh 0.42
CYP2c9-sub 0.719
CYP2d6-inh 0.236
CYP2d6-sub 0.507
CYP3a4-inh 0.058
CYP3a4-sub 0.238
CL 4.454
T12 0.561
hERG 0.086
Ames 0.211
ROA 0.073
SkinSen 0.738
Carcinogencity 0.789
EI 0.993
Respiratory 0.23
NR-Aromatase 0.022
Antiviral No
Prediction 0.629258