Chemoinformaics analysis of BETA-PELTATIN-A-METHYL-ETHER
Molecular Weight | 428.437 | nRot | 5 |
Heavy Atom Molecular Weight | 404.245 | nRig | 26 |
Exact Molecular Weight | 428.147 | nRing | 5 |
Solubility: LogS | -4.639 | nHRing | 2 |
Solubility: LogP | 2.833 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 60.829 |
nHD | 0 | BPOL | 37.097 |
QED | 0.673 |
Synth | 3.736 |
Natural Product Likeliness | 1.518 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.971 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.784 |
MDCK | 0.0000359 |
BBB | 0.028 |
PPB | 0.954486 |
VDSS | 1.062 |
FU | 0.0463435 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.984 |
CYP2c19-inh | 0.757 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.357 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.929 |
CL | 10.155 |
T12 | 0.136 |
hERG | 0.093 |
Ames | 0.074 |
ROA | 0.094 |
SkinSen | 0.144 |
Carcinogencity | 0.228 |
EI | 0.081 |
Respiratory | 0.588 |
NR-Aromatase | 0.48 |
Antiviral | Yes |
Prediction | 0.786415 |