Chemoinformaics analysis of Aspidocarpine
Molecular Weight | 370.493 | nRot | 2 |
Heavy Atom Molecular Weight | 340.253 | nRig | 24 |
Exact Molecular Weight | 370.226 | nRing | 5 |
Solubility: LogS | -3.313 | nHRing | 3 |
Solubility: LogP | 2.607 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 61.3498 |
nHD | 1 | BPOL | 36.1202 |
QED | 0.867 |
Synth | 4.748 |
Natural Product Likeliness | 2.011 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.093 |
Pgp-sub | 0.75 |
HIA | 0.009 |
CACO-2 | -4.809 |
MDCK | 0.0000215 |
BBB | 0.979 |
PPB | 0.618222 |
VDSS | 2.103 |
FU | 0.421173 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.739 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.222 |
CYP2d6-inh | 0.69 |
CYP2d6-sub | 0.658 |
CYP3a4-inh | 0.714 |
CYP3a4-sub | 0.933 |
CL | 4.642 |
T12 | 0.503 |
hERG | 0.064 |
Ames | 0.024 |
ROA | 0.312 |
SkinSen | 0.068 |
Carcinogencity | 0.769 |
EI | 0.009 |
Respiratory | 0.903 |
NR-Aromatase | 0.824 |
Antiviral | No |
Prediction | 0.776471 |