Chemoinformaics analysis of Kauran-18-al
Molecular Weight | 302.502 | nRot | 2 |
Heavy Atom Molecular Weight | 268.23 | nRig | 20 |
Exact Molecular Weight | 302.261 | nRing | 4 |
Solubility: LogS | -5.791 | nHRing | 0 |
Solubility: LogP | 5.852 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 58.543 |
nHD | 0 | BPOL | 34.977 |
QED | 0.605 |
Synth | 5.877 |
Natural Product Likeliness | 2.88 |
NR-PPAR-gamma | 0.048 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.541 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.957 |
MDCK | 0.0000106 |
BBB | 0.427 |
PPB | 0.699475 |
VDSS | 1.358 |
FU | 0.0912656 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.304 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.186 |
CYP2c9-sub | 0.195 |
CYP2d6-inh | 0.14 |
CYP2d6-sub | 0.718 |
CYP3a4-inh | 0.849 |
CYP3a4-sub | 0.259 |
CL | 13.356 |
T12 | 0.083 |
hERG | 0.107 |
Ames | 0.01 |
ROA | 0.118 |
SkinSen | 0.956 |
Carcinogencity | 0.664 |
EI | 0.756 |
Respiratory | 0.971 |
NR-Aromatase | 0.563 |
Antiviral | No |
Prediction | 0.622537 |