Chemoinformaics analysis of Voacangine
Molecular Weight | 368.477 | nRot | 3 |
Heavy Atom Molecular Weight | 340.253 | nRig | 24 |
Exact Molecular Weight | 368.21 | nRing | 6 |
Solubility: LogS | -3.987 | nHRing | 4 |
Solubility: LogP | 3.777 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 60.0162 |
nHD | 1 | BPOL | 34.7098 |
QED | 0.845 |
Synth | 5.044 |
Natural Product Likeliness | 1.422 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.964 |
Pgp-sub | 0.687 |
HIA | 0.004 |
CACO-2 | -4.924 |
MDCK | 0.0000134 |
BBB | 0.991 |
PPB | 0.889867 |
VDSS | 1.59 |
FU | 0.0885927 |
CYP1A2-inh | 0.387 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.567 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.167 |
CYP2c9-sub | 0.808 |
CYP2d6-inh | 0.961 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.916 |
CYP3a4-sub | 0.854 |
CL | 10.378 |
T12 | 0.242 |
hERG | 0.528 |
Ames | 0.139 |
ROA | 0.933 |
SkinSen | 0.03 |
Carcinogencity | 0.441 |
EI | 0.015 |
Respiratory | 0.941 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.598725 |