Chemoinformaics analysis of Melitten
Molecular Weight | 2846.51 | nRot | 97 |
Heavy Atom Molecular Weight | 2615.68 | nRig | 45 |
Exact Molecular Weight | 2844.75 | nRing | 3 |
Solubility: LogS | -1.522 | nHRing | 2 |
Solubility: LogP | 1.521 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 10 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 430 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 201 | No. of Aromatic Carbocycles | 1 |
nHetero | 70 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 229 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 131 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 39 | No. of Arom Atom | 9 |
No. of Oxygen atom | 31 | No. of Arom Bond | 10 |
nHA | 37 | APOL | 439.228 |
nHD | 41 | BPOL | 266.008 |
QED | 0.017 |
Synth | 9.058 |
Natural Product Likeliness | 0.013 |
NR-PPAR-gamma | 0.301 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -7.205 |
MDCK | 0.00000423 |
BBB | 0 |
PPB | 0.493082 |
VDSS | -0.052 |
FU | 0.191125 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.003 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0 |
CL | -2.245 |
T12 | 0.354 |
hERG | 0 |
Ames | 0 |
ROA | 0.988 |
SkinSen | 0 |
Carcinogencity | 0 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.870068 |