Chemoinformaics analysis of AMBRETTOLIDE
Molecular Weight | 252.398 | nRot | 0 |
Heavy Atom Molecular Weight | 224.174 | nRig | 18 |
Exact Molecular Weight | 252.209 | nRing | 1 |
Solubility: LogS | -5.897 | nHRing | 1 |
Solubility: LogP | 6.029 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 46.9942 |
nHD | 0 | BPOL | 30.6938 |
QED | 0.458 |
Synth | 2.744 |
Natural Product Likeliness | 0.672 |
NR-PPAR-gamma | 0.304 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.022 |
HIA | 0.004 |
CACO-2 | -4.733 |
MDCK | 0.000027 |
BBB | 0.22 |
PPB | 0.968474 |
VDSS | 1.745 |
FU | 0.023858 |
CYP1A2-inh | 0.952 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.637 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.482 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.497 |
CYP3a4-sub | 0.071 |
CL | 8.218 |
T12 | 0.39 |
hERG | 0.228 |
Ames | 0.008 |
ROA | 0.025 |
SkinSen | 0.97 |
Carcinogencity | 0.363 |
EI | 0.976 |
Respiratory | 0.654 |
NR-Aromatase | 0.214 |
Antiviral | Yes |
Prediction | 0.734534 |