Chemoinformaics analysis of Methylophiopogonone B
Molecular Weight | 326.348 | nRot | 3 |
Heavy Atom Molecular Weight | 308.204 | nRig | 18 |
Exact Molecular Weight | 326.115 | nRing | 3 |
Solubility: LogS | -3.978 | nHRing | 1 |
Solubility: LogP | 3.782 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 47.7423 |
nHD | 2 | BPOL | 22.3977 |
QED | 0.771 |
Synth | 2.511 |
Natural Product Likeliness | 1.101 |
NR-PPAR-gamma | 0.927 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.093 |
HIA | 0.008 |
CACO-2 | -4.776 |
MDCK | 0.0000121 |
BBB | 0.015 |
PPB | 0.995485 |
VDSS | 0.329 |
FU | 0.0183267 |
CYP1A2-inh | 0.668 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.822 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.893 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.48 |
CYP2d6-sub | 0.695 |
CYP3a4-inh | 0.258 |
CYP3a4-sub | 0.62 |
CL | 6.33 |
T12 | 0.694 |
hERG | 0.007 |
Ames | 0.111 |
ROA | 0.703 |
SkinSen | 0.836 |
Carcinogencity | 0.452 |
EI | 0.551 |
Respiratory | 0.077 |
NR-Aromatase | 0.819 |
Antiviral | Yes |
Prediction | 0.780623 |