Chemoinformaics analysis of Berbamunine
Molecular Weight | 596.724 | nRot | 8 |
Heavy Atom Molecular Weight | 556.404 | nRig | 34 |
Exact Molecular Weight | 596.289 | nRing | 6 |
Solubility: LogS | -3.112 | nHRing | 2 |
Solubility: LogP | 4.736 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 93.8037 |
nHD | 3 | BPOL | 48.7563 |
QED | 0.223 |
Synth | 3.685 |
Natural Product Likeliness | 0.642 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.071 |
HIA | 0.009 |
CACO-2 | -5.619 |
MDCK | 0.0000144 |
BBB | 0.111 |
PPB | 0.881836 |
VDSS | 1.308 |
FU | 0.122558 |
CYP1A2-inh | 0.127 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.092 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.588 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.962 |
CYP3a4-inh | 0.075 |
CYP3a4-sub | 0.941 |
CL | 16.111 |
T12 | 0.703 |
hERG | 0.944 |
Ames | 0.232 |
ROA | 0.284 |
SkinSen | 0.945 |
Carcinogencity | 0.044 |
EI | 0.006 |
Respiratory | 0.422 |
NR-Aromatase | 0.079 |
Antiviral | Yes |
Prediction | 0.838312 |