Chemoinformaics analysis of (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-TETRAMETHYL-22-AZAHEXACYCLO[12.10.0.02,11.05,10.015,23.017,22]TETRACOS-4-EN-7-OL
Molecular Weight | 397.647 | nRot | 0 |
Heavy Atom Molecular Weight | 354.303 | nRig | 29 |
Exact Molecular Weight | 397.334 | nRing | 6 |
Solubility: LogS | -5.481 | nHRing | 2 |
Solubility: LogP | 5.524 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 75.6641 |
nHD | 1 | BPOL | 44.8479 |
QED | 0.534 |
Synth | 4.842 |
Natural Product Likeliness | 2.5 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.34 |
Pgp-sub | 0.001 |
HIA | 0.013 |
CACO-2 | -4.749 |
MDCK | 0.0000114 |
BBB | 0.694 |
PPB | 0.968489 |
VDSS | 1.427 |
FU | 0.0256882 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.312 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.169 |
CYP2d6-inh | 0.975 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.899 |
CL | 21.85 |
T12 | 0.027 |
hERG | 0.022 |
Ames | 0.04 |
ROA | 0.685 |
SkinSen | 0.036 |
Carcinogencity | 0.191 |
EI | 0.007 |
Respiratory | 0.938 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.553438 |