Chemoinformaics analysis of Lanceolarin
Molecular Weight | 578.523 | nRot | 8 |
Heavy Atom Molecular Weight | 548.283 | nRig | 29 |
Exact Molecular Weight | 578.164 | nRing | 5 |
Solubility: LogS | -3.889 | nHRing | 3 |
Solubility: LogP | -0.3 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 14 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 76.3218 |
nHD | 7 | BPOL | 41.3802 |
QED | 0.167 |
Synth | 4.599 |
Natural Product Likeliness | 2.034 |
NR-PPAR-gamma | 0.904 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.985 |
HIA | 0.942 |
CACO-2 | -6.273 |
MDCK | 0.0000268 |
BBB | 0.171 |
PPB | 0.76083 |
VDSS | 0.606 |
FU | 0.131528 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.032 |
CL | 1.651 |
T12 | 0.194 |
hERG | 0.102 |
Ames | 0.503 |
ROA | 0.089 |
SkinSen | 0.043 |
Carcinogencity | 0.77 |
EI | 0.009 |
Respiratory | 0.012 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.847065 |