Chemoinformaics analysis of Milletenin C
Molecular Weight | 326.304 | nRot | 3 |
Heavy Atom Molecular Weight | 312.192 | nRig | 22 |
Exact Molecular Weight | 326.079 | nRing | 4 |
Solubility: LogS | -5.907 | nHRing | 2 |
Solubility: LogP | 3.536 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 44.2071 |
nHD | 0 | BPOL | 23.5929 |
QED | 0.736 |
Synth | 2.178 |
Natural Product Likeliness | 0.499 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.7 |
MDCK | 0.0000609 |
BBB | 0.09 |
PPB | 0.886571 |
VDSS | 0.764 |
FU | 0.07012 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.95 |
CYP2c19-sub | 0.303 |
CYP2c9-inh | 0.719 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.872 |
CYP2d6-sub | 0.945 |
CYP3a4-inh | 0.95 |
CYP3a4-sub | 0.316 |
CL | 9.511 |
T12 | 0.223 |
hERG | 0.128 |
Ames | 0.653 |
ROA | 0.052 |
SkinSen | 0.409 |
Carcinogencity | 0.912 |
EI | 0.144 |
Respiratory | 0.718 |
NR-Aromatase | 0.734 |
Antiviral | Yes |
Prediction | 0.832817 |