Chemoinformaics analysis of (-)-KAUR-16-EN-19-OIC-ACID
Molecular Weight | 316.441 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 22 |
Exact Molecular Weight | 316.204 | nRing | 4 |
Solubility: LogS | -3.842 | nHRing | 0 |
Solubility: LogP | 2.911 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 54.4762 |
nHD | 1 | BPOL | 29.8258 |
QED | 0.737 |
Synth | 5.466 |
Natural Product Likeliness | 3.215 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.162 |
MDCK | 0.0000227 |
BBB | 0.049 |
PPB | 0.93874 |
VDSS | 0.363 |
FU | 0.044464 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.647 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.164 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.228 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.135 |
CL | 0.839 |
T12 | 0.145 |
hERG | 0.005 |
Ames | 0.101 |
ROA | 0.407 |
SkinSen | 0.082 |
Carcinogencity | 0.295 |
EI | 0.142 |
Respiratory | 0.965 |
NR-Aromatase | 0.785 |
Antiviral | No |
Prediction | 0.636702 |