Chemoinformaics analysis of Isorauhimbine
Molecular Weight | 354.45 | nRot | 1 |
Heavy Atom Molecular Weight | 328.242 | nRig | 26 |
Exact Molecular Weight | 354.194 | nRing | 5 |
Solubility: LogS | -2.628 | nHRing | 3 |
Solubility: LogP | 3.028 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 57.0126 |
nHD | 2 | BPOL | 30.9674 |
QED | 0.773 |
Synth | 3.875 |
Natural Product Likeliness | 1.167 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.67 |
Pgp-sub | 0.997 |
HIA | 0.005 |
CACO-2 | -5.185 |
MDCK | 0.000017 |
BBB | 0.498 |
PPB | 0.702854 |
VDSS | 1.694 |
FU | 0.325883 |
CYP1A2-inh | 0.58 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.148 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.267 |
CYP2d6-inh | 0.31 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.785 |
CL | 8.317 |
T12 | 0.436 |
hERG | 0.778 |
Ames | 0.064 |
ROA | 0.687 |
SkinSen | 0.55 |
Carcinogencity | 0.626 |
EI | 0.039 |
Respiratory | 0.969 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.590463 |