Chemoinformaics analysis of cucurbitadienol
Molecular Weight | 426.729 | nRot | 4 |
Heavy Atom Molecular Weight | 376.329 | nRig | 21 |
Exact Molecular Weight | 426.386 | nRing | 4 |
Solubility: LogS | -6.4 | nHRing | 0 |
Solubility: LogP | 7.951 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.448 |
Synth | 4.664 |
Natural Product Likeliness | 3.547 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.024 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.769 |
MDCK | 0.00000726 |
BBB | 0.448 |
PPB | 1.00254 |
VDSS | 3.399 |
FU | 0.0165008 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.363 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.278 |
CYP2d6-inh | 0.086 |
CYP2d6-sub | 0.611 |
CYP3a4-inh | 0.208 |
CYP3a4-sub | 0.448 |
CL | 19.927 |
T12 | 0.007 |
hERG | 0.023 |
Ames | 0.014 |
ROA | 0.122 |
SkinSen | 0.085 |
Carcinogencity | 0.043 |
EI | 0.013 |
Respiratory | 0.829 |
NR-Aromatase | 0.329 |
Antiviral | No |
Prediction | 0.675258 |