Chemoinformaics analysis of CROCETIN-MONO(BETA-GENTIOBIOSYL)-ESTER
Molecular Weight | 651.682 | nRot | 13 |
Heavy Atom Molecular Weight | 608.338 | nRig | 21 |
Exact Molecular Weight | 651.266 | nRing | 2 |
Solubility: LogS | -1.732 | nHRing | 2 |
Solubility: LogP | 0.957 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 93.3401 |
nHD | 7 | BPOL | 52.6859 |
QED | 0.072 |
Synth | 5.324 |
Natural Product Likeliness | 1.8 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.997 |
HIA | 0.997 |
CACO-2 | -5.843 |
MDCK | 0.0000879 |
BBB | 0.354 |
PPB | 0.668029 |
VDSS | 0.457 |
FU | 0.0659318 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.422 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.008 |
CL | 0.87 |
T12 | 0.726 |
hERG | 0.285 |
Ames | 0.935 |
ROA | 0.563 |
SkinSen | 0.906 |
Carcinogencity | 0.177 |
EI | 0.008 |
Respiratory | 0.239 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.76335 |