Chemoinformaics analysis of Millettocalyxin C
Molecular Weight | 322.316 | nRot | 3 |
Heavy Atom Molecular Weight | 308.204 | nRig | 22 |
Exact Molecular Weight | 322.084 | nRing | 4 |
Solubility: LogS | -6.503 | nHRing | 2 |
Solubility: LogP | 4.159 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 19 |
No. of Oxygen atom | 5 | No. of Arom Bond | 21 |
nHA | 5 | APOL | 45.0751 |
nHD | 0 | BPOL | 21.8569 |
QED | 0.565 |
Synth | 2.359 |
Natural Product Likeliness | 0.671 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0.012 |
HIA | 0.006 |
CACO-2 | -4.674 |
MDCK | 0.0000447 |
BBB | 0.014 |
PPB | 0.84937 |
VDSS | 0.555 |
FU | 0.114804 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.855 |
CYP2c19-sub | 0.129 |
CYP2c9-inh | 0.749 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.667 |
CYP2d6-sub | 0.947 |
CYP3a4-inh | 0.847 |
CYP3a4-sub | 0.289 |
CL | 6.464 |
T12 | 0.149 |
hERG | 0.046 |
Ames | 0.504 |
ROA | 0.489 |
SkinSen | 0.062 |
Carcinogencity | 0.749 |
EI | 0.467 |
Respiratory | 0.783 |
NR-Aromatase | 0.89 |
Antiviral | Yes |
Prediction | 0.714781 |