Chemoinformaics analysis of Molephantinin
Molecular Weight | 360.406 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 12 |
Exact Molecular Weight | 360.157 | nRing | 2 |
Solubility: LogS | -5.456 | nHRing | 1 |
Solubility: LogP | 4.002 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 54.215 |
nHD | 1 | BPOL | 30.153 |
QED | 0.512 |
Synth | 2.08 |
Natural Product Likeliness | 0.125 |
NR-PPAR-gamma | 0.158 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0 |
HIA | 0.02 |
CACO-2 | -4.507 |
MDCK | 0.0000123 |
BBB | 0.812 |
PPB | 0.938984 |
VDSS | 1.815 |
FU | 0.0337944 |
CYP1A2-inh | 0.761 |
CYP1A2-sub | 0.665 |
CYP2c19-inh | 0.983 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.965 |
CYP2c9-sub | 0.269 |
CYP2d6-inh | 0.13 |
CYP2d6-sub | 0.415 |
CYP3a4-inh | 0.619 |
CYP3a4-sub | 0.714 |
CL | 12.867 |
T12 | 0.288 |
hERG | 0.312 |
Ames | 0.788 |
ROA | 0.019 |
SkinSen | 0.965 |
Carcinogencity | 0.172 |
EI | 0.99 |
Respiratory | 0.972 |
NR-Aromatase | 0.087 |
Antiviral | Yes |
Prediction | 0.611894 |