Chemoinformaics analysis of Dammarenolic acid
Molecular Weight | 458.727 | nRot | 8 |
Heavy Atom Molecular Weight | 408.327 | nRig | 18 |
Exact Molecular Weight | 458.376 | nRing | 3 |
Solubility: LogS | -5.607 | nHRing | 0 |
Solubility: LogP | 6.731 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 85.8456 |
nHD | 2 | BPOL | 51.0284 |
QED | 0.365 |
Synth | 4.78 |
Natural Product Likeliness | 2.914 |
NR-PPAR-gamma | 0.734 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.362 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -5.084 |
MDCK | 0.0000137 |
BBB | 0.335 |
PPB | 0.993263 |
VDSS | 0.646 |
FU | 0.0302671 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.27 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.257 |
CL | 19.587 |
T12 | 0.064 |
hERG | 0.135 |
Ames | 0.003 |
ROA | 0.057 |
SkinSen | 0.629 |
Carcinogencity | 0.125 |
EI | 0.019 |
Respiratory | 0.912 |
NR-Aromatase | 0.134 |
Antiviral | No |
Prediction | 0.639998 |