Chemoinformaics analysis of Commelinin
Molecular Weight | 875.787 | nRot | 13 |
Heavy Atom Molecular Weight | 836.475 | nRig | 39 |
Exact Molecular Weight | 875.17 | nRing | 6 |
Solubility: LogS | -3.42 | nHRing | 3 |
Solubility: LogP | 1.824 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 3 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 39 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 21 | No. of Arom Bond | 23 |
nHA | 20 | APOL | 110.877 |
nHD | 12 | BPOL | 54.2431 |
QED | 0.028 |
Synth | 5.594 |
Natural Product Likeliness | 1.281 |
NR-PPAR-gamma | 0.863 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.992 |
HIA | 0.788 |
CACO-2 | -7.076 |
MDCK | 0.0000244 |
BBB | 0.025 |
PPB | 0.949395 |
VDSS | 0.574 |
FU | 0.0879708 |
CYP1A2-inh | 0.163 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.191 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.003 |
CL | 2.392 |
T12 | 0.964 |
hERG | 0.059 |
Ames | 0.563 |
ROA | 0.033 |
SkinSen | 0.939 |
Carcinogencity | 0.131 |
EI | 0.484 |
Respiratory | 0.008 |
NR-Aromatase | 0.57 |
Antiviral | Yes |
Prediction | 0.77461 |