Chemoinformaics analysis of Hydroxyevodiamine
Molecular Weight | 319.364 | nRot | 0 |
Heavy Atom Molecular Weight | 302.228 | nRig | 26 |
Exact Molecular Weight | 319.132 | nRing | 5 |
Solubility: LogS | -5.239 | nHRing | 3 |
Solubility: LogP | 2.844 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 15 |
No. of Oxygen atom | 2 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 47.9695 |
nHD | 2 | BPOL | 21.9125 |
QED | 0.669 |
Synth | 3.013 |
Natural Product Likeliness | 0.42 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.799 |
HIA | 0.01 |
CACO-2 | -4.845 |
MDCK | 0.0000148 |
BBB | 0.711 |
PPB | 0.916225 |
VDSS | 1.099 |
FU | 0.0570708 |
CYP1A2-inh | 0.775 |
CYP1A2-sub | 0.465 |
CYP2c19-inh | 0.885 |
CYP2c19-sub | 0.188 |
CYP2c9-inh | 0.747 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.435 |
CYP2d6-sub | 0.852 |
CYP3a4-inh | 0.654 |
CYP3a4-sub | 0.219 |
CL | 3.646 |
T12 | 0.606 |
hERG | 0.148 |
Ames | 0.088 |
ROA | 0.947 |
SkinSen | 0.773 |
Carcinogencity | 0.162 |
EI | 0.082 |
Respiratory | 0.974 |
NR-Aromatase | 0.458 |
Antiviral | Yes |
Prediction | 0.780472 |