Chemoinformaics analysis of METHYL (1R,9R,10S,11R,12R,19R)-11-ACETYLOXY-12-ETHYL-4-[(13S,15S,17S)-17-ETHYL-13-METHOXYCARBONYL-1,11-DIAZATETRACYCLO[13.3.1.04,12.05,10]NONADECA-4(12),5,7,9-TETRAEN-13-YL]-8-FORMYL-10-HYDROXY-5-METHOXY-8,16-DIAZAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2,4,6,13-TETRAENE-10-CARBOXYLATE;SULFURIC ACID
Molecular Weight | 907.052 | nRot | 8 |
Heavy Atom Molecular Weight | 848.588 | nRig | 1 |
Exact Molecular Weight | 906.372 | nRing | 9 |
Solubility: LogS | -7.734 | nHRing | 6 |
Solubility: LogP | 13.329 | No. of Aliphatic Rings | 6 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 2 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 46 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 13 | No. of Arom Bond | 16 |
nHA | 13 | APOL | 133.22 |
nHD | 4 | BPOL | 80.958 |
QED | 0.094 |
Synth | 1.822 |
Natural Product Likeliness | 0.303 |
NR-PPAR-gamma | 0.272 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.456 |
MDCK | 0.00000235 |
BBB | 0.001 |
PPB | 0.993351 |
VDSS | 4.03 |
FU | 0.00539386 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.025 |
CYP3a4-inh | 0.155 |
CYP3a4-sub | 0.01 |
CL | 4.598 |
T12 | 0.017 |
hERG | 0.741 |
Ames | 0.006 |
ROA | 0.007 |
SkinSen | 0.973 |
Carcinogencity | 0.015 |
EI | 0.902 |
Respiratory | 0.704 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.882379 |