Chemoinformaics analysis of CEDRUSIN
Molecular Weight | 346.379 | nRot | 6 |
Heavy Atom Molecular Weight | 324.203 | nRig | 16 |
Exact Molecular Weight | 346.142 | nRing | 3 |
Solubility: LogS | -3.561 | nHRing | 1 |
Solubility: LogP | 1.615 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 51.2114 |
nHD | 4 | BPOL | 25.5426 |
QED | 0.64 |
Synth | 3.387 |
Natural Product Likeliness | 1.882 |
NR-PPAR-gamma | 0.813 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.001 |
HIA | 0.519 |
CACO-2 | -4.894 |
MDCK | 0.00000743 |
BBB | 0.046 |
PPB | 0.743955 |
VDSS | 1.211 |
FU | 0.109557 |
CYP1A2-inh | 0.161 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.444 |
CYP2c9-inh | 0.279 |
CYP2c9-sub | 0.767 |
CYP2d6-inh | 0.213 |
CYP2d6-sub | 0.412 |
CYP3a4-inh | 0.662 |
CYP3a4-sub | 0.704 |
CL | 12.826 |
T12 | 0.745 |
hERG | 0.056 |
Ames | 0.225 |
ROA | 0.357 |
SkinSen | 0.871 |
Carcinogencity | 0.131 |
EI | 0.032 |
Respiratory | 0.044 |
NR-Aromatase | 0.862 |
Antiviral | Yes |
Prediction | 0.659473 |