Chemoinformaics analysis of Kokusaginine
Molecular Weight | 259.261 | nRot | 3 |
Heavy Atom Molecular Weight | 246.157 | nRig | 15 |
Exact Molecular Weight | 259.084 | nRing | 3 |
Solubility: LogS | -3.575 | nHRing | 2 |
Solubility: LogP | 2.697 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 36.3563 |
nHD | 0 | BPOL | 21.1257 |
QED | 0.723 |
Synth | 2.39 |
Natural Product Likeliness | 0.703 |
NR-PPAR-gamma | 0.321 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.013 |
CACO-2 | -4.76 |
MDCK | 0.000032 |
BBB | 0.482 |
PPB | 0.775391 |
VDSS | 0.508 |
FU | 0.111779 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.635 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.256 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.402 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.608 |
CYP3a4-sub | 0.55 |
CL | 9.278 |
T12 | 0.578 |
hERG | 0.066 |
Ames | 0.604 |
ROA | 0.654 |
SkinSen | 0.451 |
Carcinogencity | 0.553 |
EI | 0.074 |
Respiratory | 0.921 |
NR-Aromatase | 0.818 |
Antiviral | Yes |
Prediction | 0.708621 |