Chemoinformaics analysis of (2S,3S)-2-(DIMETHYLAMINO)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-METHOXY-8,14-DIOXO-2-OXA-6,9,15-TRIAZATETRACYCLO[16.2.2.03,7.09,13]DOCOSA-1(20),16,18,21-TETRAEN-6-YL]-3-METHYL-1-OXOPENTAN-2-YL]-3-METHYLPENTANAMIDE
Molecular Weight | 611.784 | nRot | 9 |
Heavy Atom Molecular Weight | 562.392 | nRig | 1 |
Exact Molecular Weight | 611.368 | nRing | 5 |
Solubility: LogS | -3.485 | nHRing | 4 |
Solubility: LogP | 4.014 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 33 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 98.0949 |
nHD | 2 | BPOL | 62.3711 |
QED | 0.381 |
Synth | 1.891 |
Natural Product Likeliness | 1.156 |
NR-PPAR-gamma | 0.361 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.059 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.604 |
MDCK | 0.0000179 |
BBB | 0.992 |
PPB | 0.651451 |
VDSS | 2.249 |
FU | 0.168264 |
CYP1A2-inh | 0.801 |
CYP1A2-sub | 0.395 |
CYP2c19-inh | 0.401 |
CYP2c19-sub | 0.171 |
CYP2c9-inh | 0.26 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.081 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.083 |
CL | 4.573 |
T12 | 0.387 |
hERG | 0.236 |
Ames | 0.069 |
ROA | 0.03 |
SkinSen | 0.968 |
Carcinogencity | 0.323 |
EI | 0.976 |
Respiratory | 0.964 |
NR-Aromatase | 0.056 |
Antiviral | Yes |
Prediction | 0.847369 |