Chemoinformaics analysis of naphthalene-1,4-dione (Lapachol)


Molecular Weight 256.301 nRot 3
Heavy Atom Molecular Weight 240.173 nRig 13
Exact Molecular Weight 256.11 nRing 2
Solubility: LogS -4.268 nHRing 0
Solubility: LogP 4.406 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 39.7947
nHD 0 BPOL 19.5233
QED 0.647
Synth 2.592
Natural Product Likeliness 1.193
NR-PPAR-gamma 0.962
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.89
MDCK 0.0000241
BBB 0.095
PPB 0.990428
VDSS 0.406
FU 0.0274653
CYP1A2-inh 0.967
CYP1A2-sub 0.922
CYP2c19-inh 0.216
CYP2c19-sub 0.768
CYP2c9-inh 0.251
CYP2c9-sub 0.794
CYP2d6-inh 0.381
CYP2d6-sub 0.884
CYP3a4-inh 0.196
CYP3a4-sub 0.241
CL 5.567
T12 0.697
hERG 0.025
Ames 0.336
ROA 0.909
SkinSen 0.954
Carcinogencity 0.752
EI 0.918
Respiratory 0.889
NR-Aromatase 0.849
Antiviral No
Prediction 0.60663