Chemoinformaics analysis of 8-(3-Ethoxy-2-hydroxy-3-methylbutyloxy)psoralen
Molecular Weight | 332.352 | nRot | 6 |
Heavy Atom Molecular Weight | 312.192 | nRig | 16 |
Exact Molecular Weight | 332.126 | nRing | 3 |
Solubility: LogS | -3.844 | nHRing | 2 |
Solubility: LogP | 2.527 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 6 | No. of Arom Bond | 15 |
nHA | 6 | APOL | 48.2079 |
nHD | 1 | BPOL | 27.8761 |
QED | 0.699 |
Synth | 3.528 |
Natural Product Likeliness | 1.542 |
NR-PPAR-gamma | 0.463 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0.031 |
HIA | 0.011 |
CACO-2 | -4.769 |
MDCK | 0.0000241 |
BBB | 0.022 |
PPB | 0.857258 |
VDSS | 1.247 |
FU | 0.0905728 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.703 |
CYP2c19-inh | 0.428 |
CYP2c19-sub | 0.133 |
CYP2c9-inh | 0.547 |
CYP2c9-sub | 0.229 |
CYP2d6-inh | 0.618 |
CYP2d6-sub | 0.513 |
CYP3a4-inh | 0.533 |
CYP3a4-sub | 0.25 |
CL | 11.746 |
T12 | 0.491 |
hERG | 0.036 |
Ames | 0.204 |
ROA | 0.167 |
SkinSen | 0.06 |
Carcinogencity | 0.867 |
EI | 0.011 |
Respiratory | 0.03 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.812883 |