Chemoinformaics analysis of Myrtucommulone B
Molecular Weight | 414.498 | nRot | 3 |
Heavy Atom Molecular Weight | 384.258 | nRig | 19 |
Exact Molecular Weight | 414.204 | nRing | 3 |
Solubility: LogS | -4.626 | nHRing | 1 |
Solubility: LogP | 4.85 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 64.8958 |
nHD | 2 | BPOL | 34.4362 |
QED | 0.557 |
Synth | 4.066 |
Natural Product Likeliness | 1.927 |
NR-PPAR-gamma | 0.868 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.64 |
Pgp-sub | 0.207 |
HIA | 0.827 |
CACO-2 | -5.096 |
MDCK | 0.0000199 |
BBB | 0.135 |
PPB | 0.976371 |
VDSS | 0.501 |
FU | 0.0157025 |
CYP1A2-inh | 0.227 |
CYP1A2-sub | 0.547 |
CYP2c19-inh | 0.727 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.847 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.612 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.718 |
CYP3a4-sub | 0.914 |
CL | 1.752 |
T12 | 0.092 |
hERG | 0 |
Ames | 0.066 |
ROA | 0.614 |
SkinSen | 0.386 |
Carcinogencity | 0.085 |
EI | 0.459 |
Respiratory | 0.836 |
NR-Aromatase | 0.637 |
Antiviral | Yes |
Prediction | 0.688737 |