Chemoinformaics analysis of (+)-TEPHRORIN B
Molecular Weight | 484.548 | nRot | 5 |
Heavy Atom Molecular Weight | 456.324 | nRig | 31 |
Exact Molecular Weight | 484.189 | nRing | 5 |
Solubility: LogS | -4.076 | nHRing | 2 |
Solubility: LogP | 5.477 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 6 | No. of Arom Bond | 18 |
nHA | 6 | APOL | 73.5822 |
nHD | 1 | BPOL | 35.0338 |
QED | 0.374 |
Synth | 3.905 |
Natural Product Likeliness | 1.651 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.865 |
MDCK | 0.0000181 |
BBB | 0.048 |
PPB | 1.00211 |
VDSS | 0.571 |
FU | 0.0094357 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.876 |
CYP2c19-sub | 0.178 |
CYP2c9-inh | 0.826 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.397 |
CYP2d6-sub | 0.472 |
CYP3a4-inh | 0.426 |
CYP3a4-sub | 0.605 |
CL | 3.085 |
T12 | 0.074 |
hERG | 0.192 |
Ames | 0.698 |
ROA | 0.739 |
SkinSen | 0.921 |
Carcinogencity | 0.173 |
EI | 0.022 |
Respiratory | 0.152 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.883327 |