Chemoinformaics analysis of Bikhaconitine
Molecular Weight | 673.8 | nRot | 11 |
Heavy Atom Molecular Weight | 622.392 | nRig | 32 |
Exact Molecular Weight | 673.346 | nRing | 7 |
Solubility: LogS | -4.099 | nHRing | 1 |
Solubility: LogP | 2.323 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 51 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 104.048 |
nHD | 1 | BPOL | 68.4976 |
QED | 0.347 |
Synth | 7.128 |
Natural Product Likeliness | 2.688 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.982 |
Pgp-sub | 0.993 |
HIA | 0.103 |
CACO-2 | -5.395 |
MDCK | 0.0000741 |
BBB | 0.097 |
PPB | 0.284426 |
VDSS | 0.461 |
FU | 0.394059 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.981 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.457 |
CYP3a4-inh | 0.778 |
CYP3a4-sub | 0.754 |
CL | 7.201 |
T12 | 0.436 |
hERG | 0.939 |
Ames | 0.03 |
ROA | 0.304 |
SkinSen | 0.065 |
Carcinogencity | 0.013 |
EI | 0.005 |
Respiratory | 0.981 |
NR-Aromatase | 0.345 |
Antiviral | Yes |
Prediction | 0.916275 |