Chemoinformaics analysis of Lythrine
Molecular Weight | 435.52 | nRot | 2 |
Heavy Atom Molecular Weight | 406.288 | nRig | 31 |
Exact Molecular Weight | 435.205 | nRing | 5 |
Solubility: LogS | -3.211 | nHRing | 3 |
Solubility: LogP | 4.217 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 67.867 |
nHD | 1 | BPOL | 36.879 |
QED | 0.69 |
Synth | 5.37 |
Natural Product Likeliness | 1.903 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.12 |
Pgp-sub | 0.62 |
HIA | 0.01 |
CACO-2 | -4.726 |
MDCK | 0.0000475 |
BBB | 0.775 |
PPB | 0.971672 |
VDSS | 1.046 |
FU | 0.0321796 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.848 |
CYP2c19-inh | 0.123 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.063 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.944 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.216 |
CYP3a4-sub | 0.876 |
CL | 9.669 |
T12 | 0.482 |
hERG | 0.863 |
Ames | 0.67 |
ROA | 0.212 |
SkinSen | 0.923 |
Carcinogencity | 0.056 |
EI | 0.008 |
Respiratory | 0.719 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.829661 |