Chemoinformaics analysis of Supinidine
Molecular Weight | 139.198 | nRot | 1 |
Heavy Atom Molecular Weight | 126.094 | nRig | 3 |
Exact Molecular Weight | 139.1 | nRing | 2 |
Solubility: LogS | -2.433 | nHRing | 2 |
Solubility: LogP | 3.103 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 23.9303 |
nHD | 1 | BPOL | 14.7517 |
QED | 0.254 |
Synth | 3.34 |
Natural Product Likeliness | 1.984 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.006 |
CACO-2 | -4.771 |
MDCK | 0.0000177 |
BBB | 0.999 |
PPB | 0.445329 |
VDSS | 0.968 |
FU | 0.535705 |
CYP1A2-inh | 0.881 |
CYP1A2-sub | 0.412 |
CYP2c19-inh | 0.387 |
CYP2c19-sub | 0.75 |
CYP2c9-inh | 0.148 |
CYP2c9-sub | 0.572 |
CYP2d6-inh | 0.24 |
CYP2d6-sub | 0.409 |
CYP3a4-inh | 0.219 |
CYP3a4-sub | 0.344 |
CL | 3.641 |
T12 | 0.782 |
hERG | 0.049 |
Ames | 0.043 |
ROA | 0.88 |
SkinSen | 0.956 |
Carcinogencity | 0.992 |
EI | 0.758 |
Respiratory | 0.907 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.951708 |