Chemoinformaics analysis of Lauroscholtzine
Molecular Weight | 341.407 | nRot | 3 |
Heavy Atom Molecular Weight | 318.223 | nRig | 20 |
Exact Molecular Weight | 341.163 | nRing | 4 |
Solubility: LogS | -1.973 | nHRing | 1 |
Solubility: LogP | 2.396 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 53.0442 |
nHD | 1 | BPOL | 29.9918 |
QED | 0.929 |
Synth | 3.046 |
Natural Product Likeliness | 1.548 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.072 |
Pgp-sub | 0.641 |
HIA | 0.004 |
CACO-2 | -4.726 |
MDCK | 0.0000161 |
BBB | 0.98 |
PPB | 0.809602 |
VDSS | 1.712 |
FU | 0.14478 |
CYP1A2-inh | 0.273 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.677 |
CYP2d6-inh | 0.201 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.923 |
CL | 10.146 |
T12 | 0.658 |
hERG | 0.659 |
Ames | 0.281 |
ROA | 0.492 |
SkinSen | 0.304 |
Carcinogencity | 0.032 |
EI | 0.009 |
Respiratory | 0.919 |
NR-Aromatase | 0.259 |
Antiviral | Yes |
Prediction | 0.675335 |