Chemoinformaics analysis of METHYL (1R,12R,19R)-5-METHOXY-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(7),3,5,9-TETRAENE-10-CARBOXYLATE
Molecular Weight | 562.619 | nRot | 6 |
Heavy Atom Molecular Weight | 528.347 | nRig | 7 |
Exact Molecular Weight | 562.232 | nRing | 7 |
Solubility: LogS | -1.821 | nHRing | 4 |
Solubility: LogP | 1.006 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 83.057 |
nHD | 1 | BPOL | 48.541 |
QED | 0.567 |
Synth | 1.438 |
Natural Product Likeliness | -0.071 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.847 |
HIA | 0.009 |
CACO-2 | -5.279 |
MDCK | 0.0000268 |
BBB | 0.553 |
PPB | 0.360234 |
VDSS | 0.282 |
FU | 0.685242 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.121 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.086 |
CL | 7.644 |
T12 | 0.82 |
hERG | 0.038 |
Ames | 0.042 |
ROA | 0.746 |
SkinSen | 0.361 |
Carcinogencity | 0.075 |
EI | 0.988 |
Respiratory | 0.973 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.832724 |