Chemoinformaics analysis of Naphthoquinones
Molecular Weight | 158.156 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 13 |
Exact Molecular Weight | 158.037 | nRing | 2 |
Solubility: LogS | -2.783 | nHRing | 0 |
Solubility: LogP | 1.625 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 22.3048 |
nHD | 0 | BPOL | 7.75524 |
QED | 0.575 |
Synth | 1.926 |
Natural Product Likeliness | 0.493 |
NR-PPAR-gamma | 0.257 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.529 |
MDCK | 0.0000199 |
BBB | 0.309 |
PPB | 0.9181 |
VDSS | 0.84 |
FU | 0.0229983 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.275 |
CYP2c19-inh | 0.578 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0.335 |
CYP2c9-sub | 0.534 |
CYP2d6-inh | 0.109 |
CYP2d6-sub | 0.576 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.167 |
CL | 3.209 |
T12 | 0.618 |
hERG | 0.015 |
Ames | 0.831 |
ROA | 0.891 |
SkinSen | 0.913 |
Carcinogencity | 0.821 |
EI | 0.994 |
Respiratory | 0.571 |
NR-Aromatase | 0.457 |
Antiviral | No |
Prediction | 0.822817 |