Chemoinformaics analysis of Mahuannin D
Molecular Weight | 528.513 | nRot | 2 |
Heavy Atom Molecular Weight | 504.321 | nRig | 37 |
Exact Molecular Weight | 528.142 | nRing | 7 |
Solubility: LogS | -3.648 | nHRing | 3 |
Solubility: LogP | 4.095 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 9 | No. of Arom Bond | 24 |
nHA | 9 | APOL | 73.321 |
nHD | 6 | BPOL | 29.285 |
QED | 0.222 |
Synth | 5.139 |
Natural Product Likeliness | 1.983 |
NR-PPAR-gamma | 0.554 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.025 |
Pgp-sub | 0.077 |
HIA | 0.012 |
CACO-2 | -5.861 |
MDCK | 0.00000905 |
BBB | 0.004 |
PPB | 0.983316 |
VDSS | 0.412 |
FU | 0.0216321 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.24 |
CYP2c19-inh | 0.212 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.849 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.218 |
CYP2d6-sub | 0.258 |
CYP3a4-inh | 0.463 |
CYP3a4-sub | 0.823 |
CL | 9.931 |
T12 | 0.567 |
hERG | 0.12 |
Ames | 0.554 |
ROA | 0.953 |
SkinSen | 0.929 |
Carcinogencity | 0.68 |
EI | 0.879 |
Respiratory | 0.609 |
NR-Aromatase | 0.908 |
Antiviral | Yes |
Prediction | 0.659488 |