Chemoinformaics analysis of BETA-HYDRASTINE
Molecular Weight | 383.4 | nRot | 3 |
Heavy Atom Molecular Weight | 362.232 | nRig | 26 |
Exact Molecular Weight | 383.137 | nRing | 5 |
Solubility: LogS | -4.211 | nHRing | 3 |
Solubility: LogP | 2.338 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 54.9847 |
nHD | 0 | BPOL | 32.3253 |
QED | 0.755 |
Synth | 3.416 |
Natural Product Likeliness | 1.25 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.766 |
Pgp-sub | 0.005 |
HIA | 0.002 |
CACO-2 | -4.907 |
MDCK | 0.000044 |
BBB | 0.982 |
PPB | 0.862273 |
VDSS | 1.899 |
FU | 0.0834681 |
CYP1A2-inh | 0.503 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.916 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.476 |
CYP2c9-sub | 0.833 |
CYP2d6-inh | 0.899 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.947 |
CYP3a4-sub | 0.918 |
CL | 9.918 |
T12 | 0.141 |
hERG | 0.217 |
Ames | 0.221 |
ROA | 0.635 |
SkinSen | 0.063 |
Carcinogencity | 0.749 |
EI | 0.009 |
Respiratory | 0.751 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.716453 |