Chemoinformaics analysis of rutamine
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 17 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -3.905 | nHRing | 0 |
Solubility: LogP | 3.266 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.377 |
Synth | 4.831 |
Natural Product Likeliness | 3.113 |
NR-PPAR-gamma | 0.43 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.733 |
MDCK | 0.0000232 |
BBB | 0.417 |
PPB | 0.7286 |
VDSS | 1.321 |
FU | 0.256108 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.09 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.292 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.798 |
CYP3a4-inh | 0.109 |
CYP3a4-sub | 0.371 |
CL | 13.217 |
T12 | 0.066 |
hERG | 0.01 |
Ames | 0.083 |
ROA | 0.18 |
SkinSen | 0.161 |
Carcinogencity | 0.808 |
EI | 0.067 |
Respiratory | 0.528 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.879431 |