UCSF

ZINC06144562

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2006 32 Yes

Popular Name: 2-benzo[1,3]dioxol-5-yl-8-(3-hydroxypropyl)-4-methyl-N-(3-pyridyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona 2-benzo[1,3]dioxol-5-yl-8-(3-hyd…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.57 6.31 -14.66 3 10 0 123 434.456 6 ↓
Ref Reference (pH 7) 1.75 6.6 -23.75 3 10 0 127 434.456 6 ↓
Hi High (pH 8-9.5) 1.75 6.37 -42 2 10 -1 125 433.448 6 ↓
Mid Mid (pH 6-8) 1.75 6.8 -52.13 4 10 1 128 435.464 6 ↓
Mid Mid (pH 6-8) 1.75 6.99 -41.5 4 10 1 128 435.464 6 ↓
Lo Low (pH 4.5-6) 1.57 6.59 -42.63 4 10 1 125 435.464 6 ↓
Lo Low (pH 4.5-6) 1.75 6.84 -19.2 3 10 0 127 434.456 6 ↓

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )