Chemoinformaics analysis of (-)-KAUR-9(11),16-DIEN-19-OIC-ACID
Molecular Weight | 300.442 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 21 |
Exact Molecular Weight | 300.209 | nRing | 4 |
Solubility: LogS | -4.68 | nHRing | 0 |
Solubility: LogP | 4.198 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 53.6742 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.695 |
Synth | 5.755 |
Natural Product Likeliness | 2.948 |
NR-PPAR-gamma | 0.878 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.129 |
MDCK | 0.0000166 |
BBB | 0.392 |
PPB | 0.906837 |
VDSS | 0.591 |
FU | 0.080251 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.705 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.299 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.283 |
CYP3a4-inh | 0.19 |
CYP3a4-sub | 0.122 |
CL | 0.738 |
T12 | 0.069 |
hERG | 0 |
Ames | 0.045 |
ROA | 0.138 |
SkinSen | 0.01 |
Carcinogencity | 0.6 |
EI | 0.545 |
Respiratory | 0.969 |
NR-Aromatase | 0.826 |
Antiviral | No |
Prediction | 0.712816 |