Chemoinformaics analysis of IBOGAINE
Molecular Weight | 310.441 | nRot | 2 |
Heavy Atom Molecular Weight | 284.233 | nRig | 23 |
Exact Molecular Weight | 310.204 | nRing | 6 |
Solubility: LogS | -4.289 | nHRing | 4 |
Solubility: LogP | 4.128 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 53.7386 |
nHD | 1 | BPOL | 30.0994 |
QED | 0.91 |
Synth | 4.905 |
Natural Product Likeliness | 0.997 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.959 |
HIA | 0.003 |
CACO-2 | -4.868 |
MDCK | 0.00000973 |
BBB | 0.983 |
PPB | 0.920262 |
VDSS | 2.327 |
FU | 0.0746058 |
CYP1A2-inh | 0.633 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.448 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.902 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.258 |
CYP3a4-sub | 0.833 |
CL | 7.662 |
T12 | 0.369 |
hERG | 0.932 |
Ames | 0.254 |
ROA | 0.925 |
SkinSen | 0.064 |
Carcinogencity | 0.325 |
EI | 0.024 |
Respiratory | 0.963 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.644944 |