Chemoinformaics analysis of SCLAREOLIC-ACID
Molecular Weight | 326.477 | nRot | 4 |
Heavy Atom Molecular Weight | 292.205 | nRig | 12 |
Exact Molecular Weight | 326.246 | nRing | 2 |
Solubility: LogS | -3.748 | nHRing | 0 |
Solubility: LogP | 3.197 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 57.609 |
nHD | 3 | BPOL | 34.977 |
QED | 0.737 |
Synth | 4.245 |
Natural Product Likeliness | 2.5 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -5.063 |
MDCK | 0.0000174 |
BBB | 0.789 |
PPB | 0.901491 |
VDSS | 0.613 |
FU | 0.145493 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.409 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.811 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.754 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.112 |
CL | 1.398 |
T12 | 0.328 |
hERG | 0.008 |
Ames | 0.017 |
ROA | 0.021 |
SkinSen | 0.054 |
Carcinogencity | 0.02 |
EI | 0.456 |
Respiratory | 0.134 |
NR-Aromatase | 0.369 |
Antiviral | Yes |
Prediction | 0.763155 |