Chemoinformaics analysis of Kumujancine
Molecular Weight | 226.235 | nRot | 2 |
Heavy Atom Molecular Weight | 216.155 | nRig | 16 |
Exact Molecular Weight | 226.074 | nRing | 3 |
Solubility: LogS | -3.639 | nHRing | 2 |
Solubility: LogP | 2.549 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 32.1819 |
nHD | 1 | BPOL | 14.3461 |
QED | 0.683 |
Synth | 2.542 |
Natural Product Likeliness | 0.606 |
NR-PPAR-gamma | 0.93 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.901 |
MDCK | 0.00000899 |
BBB | 0.947 |
PPB | 0.863134 |
VDSS | 1.086 |
FU | 0.114023 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.471 |
CYP2c19-sub | 0.375 |
CYP2c9-inh | 0.396 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.669 |
CYP2d6-sub | 0.794 |
CYP3a4-inh | 0.551 |
CYP3a4-sub | 0.302 |
CL | 4.78 |
T12 | 0.545 |
hERG | 0.029 |
Ames | 0.263 |
ROA | 0.895 |
SkinSen | 0.83 |
Carcinogencity | 0.734 |
EI | 0.972 |
Respiratory | 0.982 |
NR-Aromatase | 0.777 |
Antiviral | No |
Prediction | 0.651919 |