Chemoinformaics analysis of Anthrone
Molecular Weight | 194.233 | nRot | 0 |
Heavy Atom Molecular Weight | 184.153 | nRig | 3 |
Exact Molecular Weight | 194.073 | nRing | 3 |
Solubility: LogS | -1.994 | nHRing | 0 |
Solubility: LogP | 2.529 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | 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 | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 1 | No. of Arom Bond | 12 |
nHA | 1 | APOL | 30.8499 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.421 |
Synth | 3.15 |
Natural Product Likeliness | 2.028 |
NR-PPAR-gamma | 0.545 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.399 |
MDCK | 0.000021 |
BBB | 0.991 |
PPB | 0.254007 |
VDSS | 1.112 |
FU | 0.591531 |
CYP1A2-inh | 0.291 |
CYP1A2-sub | 0.224 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.124 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.827 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.356 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.13 |
CL | 11.016 |
T12 | 0.786 |
hERG | 0.009 |
Ames | 0.975 |
ROA | 0.011 |
SkinSen | 0.973 |
Carcinogencity | 0.253 |
EI | 0.995 |
Respiratory | 0.931 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.740473 |