Chemoinformaics analysis of (-)-Adlumine
Molecular Weight | 383.4 | nRot | 3 |
Heavy Atom Molecular Weight | 362.232 | nRig | 26 |
Exact Molecular Weight | 383.137 | nRing | 5 |
Solubility: LogS | -4.179 | nHRing | 3 |
Solubility: LogP | 2.283 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | 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 | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 54.9847 |
nHD | 0 | BPOL | 32.3253 |
QED | 0.755 |
Synth | 3.448 |
Natural Product Likeliness | 1.349 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.805 |
Pgp-sub | 0.007 |
HIA | 0.002 |
CACO-2 | -4.888 |
MDCK | 0.0000419 |
BBB | 0.978 |
PPB | 0.857143 |
VDSS | 1.984 |
FU | 0.0743347 |
CYP1A2-inh | 0.487 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.886 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.453 |
CYP2c9-sub | 0.833 |
CYP2d6-inh | 0.903 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.95 |
CYP3a4-sub | 0.917 |
CL | 9.674 |
T12 | 0.15 |
hERG | 0.14 |
Ames | 0.255 |
ROA | 0.649 |
SkinSen | 0.06 |
Carcinogencity | 0.721 |
EI | 0.01 |
Respiratory | 0.806 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.734822 |