Chemoinformaics analysis of [(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ETHYL-8,16-DIHYDROXY-6-METHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.12,5.01,10.03,8.013,17]NONADECAN-4-YL] ACETATE
Molecular Weight | 449.588 | nRot | 5 |
Heavy Atom Molecular Weight | 410.276 | nRig | 2 |
Exact Molecular Weight | 449.278 | nRing | 6 |
Solubility: LogS | -2.89 | nHRing | 1 |
Solubility: LogP | 3.162 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 73.6669 |
nHD | 2 | BPOL | 46.9111 |
QED | 0.335 |
Synth | 1.951 |
Natural Product Likeliness | 0.325 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.318 |
MDCK | 0.0000318 |
BBB | 0.999 |
PPB | 0.758365 |
VDSS | 0.794 |
FU | 0.368571 |
CYP1A2-inh | 0.952 |
CYP1A2-sub | 0.359 |
CYP2c19-inh | 0.601 |
CYP2c19-sub | 0.543 |
CYP2c9-inh | 0.196 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.085 |
CYP2d6-sub | 0.436 |
CYP3a4-inh | 0.27 |
CYP3a4-sub | 0.245 |
CL | 11.147 |
T12 | 0.876 |
hERG | 0.014 |
Ames | 0.141 |
ROA | 0.853 |
SkinSen | 0.855 |
Carcinogencity | 0.635 |
EI | 0.98 |
Respiratory | 0.212 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.822378 |