Chemoinformaics analysis of 10-Epitrewiasine
Molecular Weight | 750.286 | nRot | 7 |
Heavy Atom Molecular Weight | 697.87 | nRig | 33 |
Exact Molecular Weight | 749.329 | nRing | 4 |
Solubility: LogS | -4.44 | nHRing | 3 |
Solubility: LogP | 3.259 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 110.765 |
nHD | 2 | BPOL | 70.5548 |
QED | 0.301 |
Synth | 6.984 |
Natural Product Likeliness | 2.124 |
NR-PPAR-gamma | 0.353 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.996 |
HIA | 0.015 |
CACO-2 | -5.22 |
MDCK | 0.0000342 |
BBB | 0.184 |
PPB | 0.851011 |
VDSS | 0.702 |
FU | 0.0825436 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.864 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.172 |
CYP3a4-inh | 0.54 |
CYP3a4-sub | 0.931 |
CL | 8.157 |
T12 | 0.048 |
hERG | 0.113 |
Ames | 0.017 |
ROA | 0.462 |
SkinSen | 0.16 |
Carcinogencity | 0.045 |
EI | 0.004 |
Respiratory | 0.65 |
NR-Aromatase | 0.463 |
Antiviral | Yes |
Prediction | 0.893092 |