Chemoinformaics analysis of LAPPACONITINE
Molecular Weight | 584.71 | nRot | 7 |
Heavy Atom Molecular Weight | 540.358 | nRig | 32 |
Exact Molecular Weight | 584.31 | nRing | 7 |
Solubility: LogS | -3.755 | nHRing | 1 |
Solubility: LogP | 1.621 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 91.3949 |
nHD | 3 | BPOL | 55.1011 |
QED | 0.414 |
Synth | 7.076 |
Natural Product Likeliness | 2.289 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.467 |
HIA | 0.217 |
CACO-2 | -5.164 |
MDCK | 0.0000577 |
BBB | 0.685 |
PPB | 0.266118 |
VDSS | 1.806 |
FU | 0.505745 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.261 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.749 |
CL | 9.401 |
T12 | 0.015 |
hERG | 0.11 |
Ames | 0.082 |
ROA | 0.47 |
SkinSen | 0.023 |
Carcinogencity | 0.023 |
EI | 0.004 |
Respiratory | 0.93 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.828951 |