Chemoinformaics analysis of (S)-autumnaline
Molecular Weight | 373.449 | nRot | 6 |
Heavy Atom Molecular Weight | 346.233 | nRig | 17 |
Exact Molecular Weight | 373.189 | nRing | 3 |
Solubility: LogS | -2.367 | nHRing | 1 |
Solubility: LogP | 2.364 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 58.1834 |
nHD | 2 | BPOL | 34.0046 |
QED | 0.81 |
Synth | 2.992 |
Natural Product Likeliness | 1.214 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.327 |
Pgp-sub | 0.934 |
HIA | 0.005 |
CACO-2 | -4.853 |
MDCK | 0.0000154 |
BBB | 0.646 |
PPB | 0.662168 |
VDSS | 1.613 |
FU | 0.195163 |
CYP1A2-inh | 0.575 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.117 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.723 |
CYP2d6-inh | 0.299 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.92 |
CL | 14.594 |
T12 | 0.86 |
hERG | 0.309 |
Ames | 0.087 |
ROA | 0.326 |
SkinSen | 0.933 |
Carcinogencity | 0.044 |
EI | 0.018 |
Respiratory | 0.923 |
NR-Aromatase | 0.08 |
Antiviral | No |
Prediction | 0.532847 |