Chemoinformaics analysis of (-)-Caaverine
Molecular Weight | 267.328 | nRot | 1 |
Heavy Atom Molecular Weight | 250.192 | nRig | 20 |
Exact Molecular Weight | 267.126 | nRing | 4 |
Solubility: LogS | -1.576 | nHRing | 1 |
Solubility: LogP | 2.538 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 42.4295 |
nHD | 2 | BPOL | 19.3605 |
QED | 0.835 |
Synth | 2.95 |
Natural Product Likeliness | 1.685 |
NR-PPAR-gamma | 0.56 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.983 |
HIA | 0.004 |
CACO-2 | -5.014 |
MDCK | 0.0000167 |
BBB | 0.989 |
PPB | 0.85961 |
VDSS | 2.242 |
FU | 0.107677 |
CYP1A2-inh | 0.743 |
CYP1A2-sub | 0.676 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.725 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.37 |
CYP2d6-inh | 0.851 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.698 |
CL | 3.716 |
T12 | 0.368 |
hERG | 0.316 |
Ames | 0.844 |
ROA | 0.747 |
SkinSen | 0.494 |
Carcinogencity | 0.043 |
EI | 0.012 |
Respiratory | 0.884 |
NR-Aromatase | 0.723 |
Antiviral | Yes |
Prediction | 0.720053 |