Chemoinformaics analysis of KAURENIC-ACID
Molecular Weight | 316.485 | nRot | 1 |
Heavy Atom Molecular Weight | 284.229 | nRig | 21 |
Exact Molecular Weight | 316.24 | nRing | 4 |
Solubility: LogS | -5.14 | nHRing | 0 |
Solubility: LogP | 4.971 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 58.0114 |
nHD | 0 | BPOL | 34.7066 |
QED | 0.495 |
Synth | 5.462 |
Natural Product Likeliness | 2.918 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.201 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.898 |
MDCK | 0.0000209 |
BBB | 0.3 |
PPB | 0.900433 |
VDSS | 0.84 |
FU | 0.0573697 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.632 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.171 |
CYP2c9-sub | 0.425 |
CYP2d6-inh | 0.133 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.778 |
CYP3a4-sub | 0.361 |
CL | 13.338 |
T12 | 0.05 |
hERG | 0.012 |
Ames | 0.019 |
ROA | 0.096 |
SkinSen | 0.021 |
Carcinogencity | 0.108 |
EI | 0.11 |
Respiratory | 0.954 |
NR-Aromatase | 0.565 |
Antiviral | No |
Prediction | 0.647587 |