Chemoinformaics analysis of Cedrelone
Molecular Weight | 422.521 | nRot | 1 |
Heavy Atom Molecular Weight | 392.281 | nRig | 18 |
Exact Molecular Weight | 422.209 | nRing | 6 |
Solubility: LogS | -3.71 | nHRing | 2 |
Solubility: LogP | 3.283 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 5 | No. of Arom Bond | 5 |
nHA | 5 | APOL | 67.4338 |
nHD | 1 | BPOL | 35.3042 |
QED | 0.629 |
Synth | 2.492 |
Natural Product Likeliness | 1.336 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.003 |
HIA | 0.015 |
CACO-2 | -4.877 |
MDCK | 0.0000115 |
BBB | 0.008 |
PPB | 0.964356 |
VDSS | 0.565 |
FU | 0.066817 |
CYP1A2-inh | 0.932 |
CYP1A2-sub | 0.806 |
CYP2c19-inh | 0.289 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.694 |
CYP2c9-sub | 0.801 |
CYP2d6-inh | 0.439 |
CYP2d6-sub | 0.266 |
CYP3a4-inh | 0.288 |
CYP3a4-sub | 0.138 |
CL | 6.782 |
T12 | 0.891 |
hERG | 0.007 |
Ames | 0.741 |
ROA | 0.432 |
SkinSen | 0.791 |
Carcinogencity | 0.335 |
EI | 0.882 |
Respiratory | 0.121 |
NR-Aromatase | 0.933 |
Antiviral | Yes |
Prediction | 0.836134 |