Chemoinformaics analysis of ruberythric-acid
Molecular Weight | 170.252 | nRot | 6 |
Heavy Atom Molecular Weight | 152.108 | nRig | 2 |
Exact Molecular Weight | 170.131 | nRing | 0 |
Solubility: LogS | -1.595 | nHRing | 0 |
Solubility: LogP | 1.75 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.615 |
Synth | 2.494 |
Natural Product Likeliness | 0.862 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.865 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.435 |
MDCK | 0.0000904 |
BBB | 0.985 |
PPB | 0.514356 |
VDSS | 0.653 |
FU | 0.589927 |
CYP1A2-inh | 0.693 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.114 |
CYP2c19-sub | 0.373 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.206 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.275 |
CL | 7.206 |
T12 | 0.869 |
hERG | 0.005 |
Ames | 0.01 |
ROA | 0.006 |
SkinSen | 0.809 |
Carcinogencity | 0.122 |
EI | 0.931 |
Respiratory | 0.025 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.952674 |