Chemoinformaics analysis of METHYL (1R,12S,19R)-12-[(1R)-1-(7-METHOXY-1,3-BENZODIOXOLE-5-CARBONYL)OXYETHYL]-8,16-DIAZAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2,4,6,9-TETRAENE-10-CARBOXYLATE
Molecular Weight | 532.593 | nRot | 5 |
Heavy Atom Molecular Weight | 500.337 | nRig | 6 |
Exact Molecular Weight | 532.221 | nRing | 7 |
Solubility: LogS | -2.354 | nHRing | 4 |
Solubility: LogP | 2.531 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 79.2514 |
nHD | 1 | BPOL | 44.7986 |
QED | 0.643 |
Synth | 2.058 |
Natural Product Likeliness | -0.527 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.158 |
MDCK | 0.0000248 |
BBB | 0.515 |
PPB | 0.865144 |
VDSS | 2.091 |
FU | 0.125358 |
CYP1A2-inh | 0.545 |
CYP1A2-sub | 0.758 |
CYP2c19-inh | 0.339 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.336 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.382 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.452 |
CL | 7.06 |
T12 | 0.418 |
hERG | 0.03 |
Ames | 0.35 |
ROA | 0.04 |
SkinSen | 0.145 |
Carcinogencity | 0.533 |
EI | 0.985 |
Respiratory | 0.038 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.871843 |