Chemoinformaics analysis of METHYL (1R,9R,10R,11R,12R,19R)-11-ACETYLOXY-12-ETHYL-4-[(5R,7S)-3-FORMYL-7-METHOXYCARBONYL-5-(2-OXOBUTYL)-1,2,4,5,6,8-HEXAHYDROAZONINO[5,4-B]INDOL-7-YL]-10-HYDROXY-5-METHOXY-8-METHYL-8,16-DIAZAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2,4,6,13-TETRAENE-10-CARBOXYLATE
Molecular Weight | 824.972 | nRot | 10 |
Heavy Atom Molecular Weight | 768.524 | nRig | 0 |
Exact Molecular Weight | 824.4 | nRing | 8 |
Solubility: LogS | -5.205 | nHRing | 5 |
Solubility: LogP | 5.147 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 116 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 46 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 10 | No. of Arom Bond | 16 |
nHA | 12 | APOL | 126.58 |
nHD | 2 | BPOL | 73.1636 |
QED | 0.478 |
Synth | 1.263 |
Natural Product Likeliness | 0.271 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.342 |
MDCK | 0.0000144 |
BBB | 0.909 |
PPB | 0.96481 |
VDSS | 2.904 |
FU | 0.0368822 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.545 |
CYP2c19-inh | 0.582 |
CYP2c19-sub | 0.57 |
CYP2c9-inh | 0.378 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.106 |
CL | 5.968 |
T12 | 0.275 |
hERG | 0.082 |
Ames | 0.008 |
ROA | 0.066 |
SkinSen | 0.834 |
Carcinogencity | 0.065 |
EI | 0.978 |
Respiratory | 0.576 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.903882 |