Chemoinformaics analysis of DIHYDROCUCURBITACIN B
Molecular Weight | 560.728 | nRot | 6 |
Heavy Atom Molecular Weight | 512.344 | nRig | 24 |
Exact Molecular Weight | 560.335 | nRing | 4 |
Solubility: LogS | -4.262 | nHRing | 0 |
Solubility: LogP | 2.8 | 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 | 3 | BPOL | 53.3619 |
QED | 0.33 |
Synth | 5.392 |
Natural Product Likeliness | 2.892 |
NR-PPAR-gamma | 0.116 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.923 |
Pgp-sub | 0.035 |
HIA | 0.58 |
CACO-2 | -5.208 |
MDCK | 0.0000173 |
BBB | 0.97 |
PPB | 0.716704 |
VDSS | 0.572 |
FU | 0.212952 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.205 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.325 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.694 |
CYP3a4-sub | 0.409 |
CL | 5.497 |
T12 | 0.292 |
hERG | 0 |
Ames | 0.041 |
ROA | 0.946 |
SkinSen | 0.009 |
Carcinogencity | 0.602 |
EI | 0.01 |
Respiratory | 0.95 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.718008 |