Chemoinformaics analysis of Cleomiscosin A
Molecular Weight | 386.356 | nRot | 4 |
Heavy Atom Molecular Weight | 368.212 | nRig | 23 |
Exact Molecular Weight | 386.1 | nRing | 4 |
Solubility: LogS | -4.153 | nHRing | 2 |
Solubility: LogP | 1.543 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 51.8183 |
nHD | 2 | BPOL | 27.6057 |
QED | 0.658 |
Synth | 3.448 |
Natural Product Likeliness | 1.925 |
NR-PPAR-gamma | 0.817 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.98 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.927 |
MDCK | 0.0000337 |
BBB | 0.27 |
PPB | 0.794018 |
VDSS | 0.7 |
FU | 0.183852 |
CYP1A2-inh | 0.144 |
CYP1A2-sub | 0.805 |
CYP2c19-inh | 0.189 |
CYP2c19-sub | 0.415 |
CYP2c9-inh | 0.438 |
CYP2c9-sub | 0.795 |
CYP2d6-inh | 0.363 |
CYP2d6-sub | 0.739 |
CYP3a4-inh | 0.665 |
CYP3a4-sub | 0.777 |
CL | 8.482 |
T12 | 0.56 |
hERG | 0.057 |
Ames | 0.107 |
ROA | 0.452 |
SkinSen | 0.272 |
Carcinogencity | 0.653 |
EI | 0.03 |
Respiratory | 0.024 |
NR-Aromatase | 0.692 |
Antiviral | Yes |
Prediction | 0.950437 |