Chemoinformaics analysis of Colladonin
Molecular Weight | 382.5 | nRot | 3 |
Heavy Atom Molecular Weight | 352.26 | nRig | 24 |
Exact Molecular Weight | 382.214 | nRing | 4 |
Solubility: LogS | -4.959 | nHRing | 1 |
Solubility: LogP | 4.618 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 63.2918 |
nHD | 1 | BPOL | 34.4362 |
QED | 0.603 |
Synth | 3.874 |
Natural Product Likeliness | 2.143 |
NR-PPAR-gamma | 0.099 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.205 |
HIA | 0.004 |
CACO-2 | -4.768 |
MDCK | 0.0000191 |
BBB | 0.191 |
PPB | 0.955719 |
VDSS | 1.278 |
FU | 0.0318852 |
CYP1A2-inh | 0.221 |
CYP1A2-sub | 0.685 |
CYP2c19-inh | 0.222 |
CYP2c19-sub | 0.412 |
CYP2c9-inh | 0.401 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.336 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.313 |
CL | 11.708 |
T12 | 0.05 |
hERG | 0.041 |
Ames | 0.012 |
ROA | 0.605 |
SkinSen | 0.109 |
Carcinogencity | 0.152 |
EI | 0.147 |
Respiratory | 0.956 |
NR-Aromatase | 0.302 |
Antiviral | Yes |
Prediction | 0.693966 |