Chemoinformaics analysis of ANACYCLIN
Molecular Weight | 271.404 | nRot | 7 |
Heavy Atom Molecular Weight | 246.204 | nRig | 5 |
Exact Molecular Weight | 271.194 | nRing | 0 |
Solubility: LogS | -3.877 | nHRing | 0 |
Solubility: LogP | 4.247 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 48.6318 |
nHD | 1 | BPOL | 26.5182 |
QED | 0.557 |
Synth | 3.426 |
Natural Product Likeliness | 1.398 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -3.813 |
MDCK | 0.0000827 |
BBB | 0.016 |
PPB | 0.997293 |
VDSS | 0.928 |
FU | 0.0114204 |
CYP1A2-inh | 0.867 |
CYP1A2-sub | 0.433 |
CYP2c19-inh | 0.937 |
CYP2c19-sub | 0.619 |
CYP2c9-inh | 0.872 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.657 |
CYP2d6-sub | 0.843 |
CYP3a4-inh | 0.897 |
CYP3a4-sub | 0.214 |
CL | 9.147 |
T12 | 0.595 |
hERG | 0.232 |
Ames | 0.12 |
ROA | 0.565 |
SkinSen | 0.976 |
Carcinogencity | 0.859 |
EI | 0.59 |
Respiratory | 0.954 |
NR-Aromatase | 0.282 |
Antiviral | Yes |
Prediction | 0.821971 |