Chemoinformaics analysis of CUCURBITACIN-C
Molecular Weight | 560.728 | nRot | 6 |
Heavy Atom Molecular Weight | 512.344 | nRig | 24 |
Exact Molecular Weight | 560.335 | nRing | 4 |
Solubility: LogS | -4.072 | nHRing | 0 |
Solubility: LogP | 2.637 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 91.8621 |
nHD | 4 | BPOL | 52.4939 |
QED | 0.22 |
Synth | 5.452 |
Natural Product Likeliness | 3.13 |
NR-PPAR-gamma | 0.297 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.964 |
Pgp-sub | 0.024 |
HIA | 0.907 |
CACO-2 | -5.065 |
MDCK | 0.0000202 |
BBB | 0.986 |
PPB | 0.734356 |
VDSS | 0.717 |
FU | 0.199243 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.82 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.123 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.788 |
CYP3a4-sub | 0.628 |
CL | 3.704 |
T12 | 0.117 |
hERG | 0.004 |
Ames | 0.025 |
ROA | 0.734 |
SkinSen | 0.013 |
Carcinogencity | 0.894 |
EI | 0.005 |
Respiratory | 0.969 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.827871 |