Chemoinformaics analysis of ANOMALIN
Molecular Weight | 426.465 | nRot | 4 |
Heavy Atom Molecular Weight | 400.257 | nRig | 21 |
Exact Molecular Weight | 426.168 | nRing | 3 |
Solubility: LogS | -3.651 | nHRing | 2 |
Solubility: LogP | 3.701 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 63.0306 |
nHD | 0 | BPOL | 35.6314 |
QED | 0.407 |
Synth | 3.932 |
Natural Product Likeliness | 2.138 |
NR-PPAR-gamma | 0.127 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.772 |
MDCK | 0.0000177 |
BBB | 0.01 |
PPB | 0.838391 |
VDSS | 2.26 |
FU | 0.0702594 |
CYP1A2-inh | 0.178 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.903 |
CYP2c19-sub | 0.326 |
CYP2c9-inh | 0.891 |
CYP2c9-sub | 0.242 |
CYP2d6-inh | 0.883 |
CYP2d6-sub | 0.152 |
CYP3a4-inh | 0.927 |
CYP3a4-sub | 0.58 |
CL | 4.968 |
T12 | 0.566 |
hERG | 0.009 |
Ames | 0.106 |
ROA | 0.085 |
SkinSen | 0.138 |
Carcinogencity | 0.795 |
EI | 0.015 |
Respiratory | 0.135 |
NR-Aromatase | 0.938 |
Antiviral | Yes |
Prediction | 0.837777 |