Chemoinformaics analysis of Daphnorin
Molecular Weight | 514.439 | nRot | 6 |
Heavy Atom Molecular Weight | 492.263 | nRig | 30 |
Exact Molecular Weight | 514.111 | nRing | 5 |
Solubility: LogS | -3.723 | nHRing | 3 |
Solubility: LogP | 0.091 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 20 |
No. of Oxygen atom | 12 | No. of Arom Bond | 22 |
nHA | 12 | APOL | 66.0434 |
nHD | 4 | BPOL | 34.2226 |
QED | 0.267 |
Synth | 3.986 |
Natural Product Likeliness | 1.277 |
NR-PPAR-gamma | 0.236 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.946 |
HIA | 0.697 |
CACO-2 | -5.72 |
MDCK | 0.0000326 |
BBB | 0.196 |
PPB | 0.719672 |
VDSS | 0.68 |
FU | 0.172954 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.364 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.085 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.505 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.62 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.076 |
CL | 4.772 |
T12 | 0.366 |
hERG | 0.039 |
Ames | 0.092 |
ROA | 0.412 |
SkinSen | 0.05 |
Carcinogencity | 0.913 |
EI | 0.008 |
Respiratory | 0.013 |
NR-Aromatase | 0.766 |
Antiviral | Yes |
Prediction | 0.768486 |