Chemoinformaics analysis of Crocin
Molecular Weight | 976.972 | nRot | 18 |
Heavy Atom Molecular Weight | 912.46 | nRig | 33 |
Exact Molecular Weight | 976.379 | nRing | 4 |
Solubility: LogS | -0.153 | nHRing | 4 |
Solubility: LogP | -1.084 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 132 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 44 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 135.403 |
nHD | 14 | BPOL | 79.8292 |
QED | 0.035 |
Synth | 6.155 |
Natural Product Likeliness | 1.113 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.644 |
Pgp-sub | 0.996 |
HIA | 1 |
CACO-2 | -5.923 |
MDCK | 0.000542307 |
BBB | 0.321 |
PPB | 0.356592 |
VDSS | -0.024 |
FU | 0.0795312 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.113 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 0.285 |
T12 | 0.362 |
hERG | 0.139 |
Ames | 0.571 |
ROA | 0.198 |
SkinSen | 0.166 |
Carcinogencity | 0.199 |
EI | 0.005 |
Respiratory | 0.012 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.572168 |