Chemoinformaics analysis of LASIOCARPIN
Molecular Weight | 411.495 | nRot | 8 |
Heavy Atom Molecular Weight | 378.231 | nRig | 12 |
Exact Molecular Weight | 411.226 | nRing | 2 |
Solubility: LogS | -2.081 | nHRing | 2 |
Solubility: LogP | 1.727 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 63.7882 |
nHD | 2 | BPOL | 41.7598 |
QED | 0.346 |
Synth | 4.646 |
Natural Product Likeliness | 2.158 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.949 |
Pgp-sub | 0.006 |
HIA | 0.038 |
CACO-2 | -4.629 |
MDCK | 0.0000421 |
BBB | 0.245 |
PPB | 0.330188 |
VDSS | 1.169 |
FU | 0.548266 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.717 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.411 |
CL | 5.773 |
T12 | 0.676 |
hERG | 0.019 |
Ames | 0.758 |
ROA | 0.048 |
SkinSen | 0.113 |
Carcinogencity | 0.956 |
EI | 0.015 |
Respiratory | 0.658 |
NR-Aromatase | 0.056 |
Antiviral | Yes |
Prediction | 0.644104 |