Chemoinformaics analysis of 1-Dehydrotrillenogenin
Molecular Weight | 474.55 | nRot | 1 |
Heavy Atom Molecular Weight | 440.278 | nRig | 32 |
Exact Molecular Weight | 474.225 | nRing | 6 |
Solubility: LogS | -3.635 | nHRing | 2 |
Solubility: LogP | 0.945 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 72.507 |
nHD | 4 | BPOL | 39.317 |
QED | 0.412 |
Synth | 6.136 |
Natural Product Likeliness | 2.634 |
NR-PPAR-gamma | 0.253 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.085 |
HIA | 0.795 |
CACO-2 | -5.104 |
MDCK | 0.000148715 |
BBB | 0.891 |
PPB | 0.782006 |
VDSS | 0.916 |
FU | 0.137136 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.323 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.632 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.632 |
CL | 6.161 |
T12 | 0.056 |
hERG | 0.008 |
Ames | 0.018 |
ROA | 0.99 |
SkinSen | 0.014 |
Carcinogencity | 0.765 |
EI | 0.005 |
Respiratory | 0.967 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.757895 |