Chemoinformaics analysis of CYANOMACLURIN
Molecular Weight | 288.255 | nRot | 0 |
Heavy Atom Molecular Weight | 276.159 | nRig | 20 |
Exact Molecular Weight | 288.063 | nRing | 4 |
Solubility: LogS | -3.713 | nHRing | 2 |
Solubility: LogP | 1.209 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 37.8635 |
nHD | 4 | BPOL | 15.5105 |
QED | 0.589 |
Synth | 4.534 |
Natural Product Likeliness | 1.952 |
NR-PPAR-gamma | 0.479 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.026 |
CACO-2 | -5.955 |
MDCK | 0.00000455 |
BBB | 0.028 |
PPB | 0.942382 |
VDSS | 0.974 |
FU | 0.06307 |
CYP1A2-inh | 0.128 |
CYP1A2-sub | 0.313 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.131 |
CYP2c9-inh | 0.417 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.41 |
CYP2d6-sub | 0.649 |
CYP3a4-inh | 0.465 |
CYP3a4-sub | 0.298 |
CL | 12.671 |
T12 | 0.553 |
hERG | 0.039 |
Ames | 0.623 |
ROA | 0.373 |
SkinSen | 0.686 |
Carcinogencity | 0.472 |
EI | 0.693 |
Respiratory | 0.229 |
NR-Aromatase | 0.856 |
Antiviral | Yes |
Prediction | 0.904078 |