Chemoinformaics analysis of Neoplatyphylline
Molecular Weight | 337.416 | nRot | 0 |
Heavy Atom Molecular Weight | 310.2 | nRig | 22 |
Exact Molecular Weight | 337.189 | nRing | 3 |
Solubility: LogS | -2.315 | nHRing | 3 |
Solubility: LogP | 1.241 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 18 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 53.1734 |
nHD | 1 | BPOL | 34.0046 |
QED | 0.53 |
Synth | 4.989 |
Natural Product Likeliness | 2.719 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.963 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.711 |
MDCK | 0.0000369 |
BBB | 0.687 |
PPB | 0.275621 |
VDSS | 1.368 |
FU | 0.55923 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.109 |
CYP2d6-inh | 0.636 |
CYP2d6-sub | 0.528 |
CYP3a4-inh | 0.184 |
CYP3a4-sub | 0.431 |
CL | 5.836 |
T12 | 0.716 |
hERG | 0.104 |
Ames | 0.018 |
ROA | 0.019 |
SkinSen | 0.812 |
Carcinogencity | 0.639 |
EI | 0.069 |
Respiratory | 0.063 |
NR-Aromatase | 0.414 |
Antiviral | Yes |
Prediction | 0.873398 |