Chemoinformaics analysis of ATHEROSPERMININE
Molecular Weight | 309.409 | nRot | 5 |
Heavy Atom Molecular Weight | 286.225 | nRig | 16 |
Exact Molecular Weight | 309.173 | nRing | 3 |
Solubility: LogS | -4.807 | nHRing | 0 |
Solubility: LogP | 4.444 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 3 |
nHetero | 3 | 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 | 14 |
No. of Oxygen atom | 2 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 51.4402 |
nHD | 0 | BPOL | 28.2558 |
QED | 0.662 |
Synth | 2.106 |
Natural Product Likeliness | 0.238 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.969 |
Pgp-sub | 0.993 |
HIA | 0.002 |
CACO-2 | -4.555 |
MDCK | 0.0000213 |
BBB | 0.994 |
PPB | 0.894343 |
VDSS | 2.457 |
FU | 0.038949 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.981 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.974 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.83 |
CYP2d6-sub | 0.954 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.91 |
CL | 9.203 |
T12 | 0.14 |
hERG | 0.983 |
Ames | 0.603 |
ROA | 0.93 |
SkinSen | 0.937 |
Carcinogencity | 0.174 |
EI | 0.038 |
Respiratory | 0.97 |
NR-Aromatase | 0.151 |
Antiviral | Yes |
Prediction | 0.588964 |