Chemoinformaics analysis of Padmatin
Molecular Weight | 318.281 | nRot | 2 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 318.074 | nRing | 3 |
Solubility: LogS | -2.88 | nHRing | 1 |
Solubility: LogP | 1.05 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 41.6691 |
nHD | 4 | BPOL | 18.3849 |
QED | 0.621 |
Synth | 3.446 |
Natural Product Likeliness | 1.366 |
NR-PPAR-gamma | 0.773 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.137 |
HIA | 0.011 |
CACO-2 | -5.577 |
MDCK | 0.00000432 |
BBB | 0.028 |
PPB | 0.92981 |
VDSS | 0.692 |
FU | 0.0671651 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.307 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.172 |
CYP2c9-inh | 0.368 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.175 |
CYP2d6-sub | 0.415 |
CYP3a4-inh | 0.131 |
CYP3a4-sub | 0.345 |
CL | 8.145 |
T12 | 0.73 |
hERG | 0.058 |
Ames | 0.439 |
ROA | 0.3 |
SkinSen | 0.915 |
Carcinogencity | 0.033 |
EI | 0.899 |
Respiratory | 0.467 |
NR-Aromatase | 0.578 |
Antiviral | Yes |
Prediction | 0.838049 |