Chemoinformaics analysis of Kalbreclasine
Molecular Weight | 469.399 | nRot | 3 |
Heavy Atom Molecular Weight | 446.215 | nRig | 27 |
Exact Molecular Weight | 469.122 | nRing | 5 |
Solubility: LogS | -0.658 | nHRing | 3 |
Solubility: LogP | -1.524 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 59.4602 |
nHD | 8 | BPOL | 31.4558 |
QED | 0.217 |
Synth | 4.98 |
Natural Product Likeliness | 2.284 |
NR-PPAR-gamma | 0.047 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.868 |
HIA | 0.821 |
CACO-2 | -6.29 |
MDCK | 0.0000123 |
BBB | 0.177 |
PPB | 0.592614 |
VDSS | 0.466 |
FU | 0.390674 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.022 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.018 |
CL | 1.639 |
T12 | 0.77 |
hERG | 0.107 |
Ames | 0.424 |
ROA | 0.007 |
SkinSen | 0.054 |
Carcinogencity | 0.189 |
EI | 0.01 |
Respiratory | 0.04 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.839312 |