Chemoinformaics analysis of CEDROLIC ACID
Molecular Weight | 252.354 | nRot | 1 |
Heavy Atom Molecular Weight | 228.162 | nRig | 14 |
Exact Molecular Weight | 252.173 | nRing | 3 |
Solubility: LogS | -2.931 | nHRing | 0 |
Solubility: LogP | 2.05 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.459 |
nHD | 2 | BPOL | 24.945 |
QED | 0.754 |
Synth | 5.675 |
Natural Product Likeliness | 2.564 |
NR-PPAR-gamma | 0.051 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.11 |
MDCK | 0.0000277 |
BBB | 0.916 |
PPB | 0.830097 |
VDSS | 0.502 |
FU | 0.247826 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.709 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.33 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.118 |
CL | 4.163 |
T12 | 0.536 |
hERG | 0.004 |
Ames | 0.011 |
ROA | 0.089 |
SkinSen | 0.042 |
Carcinogencity | 0.074 |
EI | 0.714 |
Respiratory | 0.637 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.873576 |