Chemoinformaics analysis of 2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthalenedione
Molecular Weight | 190.198 | nRot | 0 |
Heavy Atom Molecular Weight | 180.118 | nRig | 11 |
Exact Molecular Weight | 190.063 | nRing | 2 |
Solubility: LogS | -2.718 | nHRing | 0 |
Solubility: LogP | 2.668 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 11 | 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 | 27.4439 |
nHD | 1 | BPOL | 11.7681 |
QED | 0.558 |
Synth | 2.254 |
Natural Product Likeliness | 1.182 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.004 |
HIA | 0.074 |
CACO-2 | -4.88 |
MDCK | 0.0000118 |
BBB | 0.062 |
PPB | 0.970038 |
VDSS | 0.424 |
FU | 0.028315 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.877 |
CYP2c19-inh | 0.144 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.442 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.659 |
CYP2d6-sub | 0.623 |
CYP3a4-inh | 0.201 |
CYP3a4-sub | 0.164 |
CL | 15.012 |
T12 | 0.862 |
hERG | 0.009 |
Ames | 0.781 |
ROA | 0.696 |
SkinSen | 0.951 |
Carcinogencity | 0.732 |
EI | 0.972 |
Respiratory | 0.798 |
NR-Aromatase | 0.201 |
Antiviral | No |
Prediction | 0.705145 |