UCSF

ZINC16248873

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 24th, 2008 32 No

Popular Name: Doxycycline Doxycycline

Find On: PubMed — Wikipedia — Google

CAS Number: 10592-13-9

Other Names:

Doxycycline hyclate

Download: MOL2 SDF SMILES Flexibase

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) -0.87 0.48 -58.85 6 10 -1 184 443.432 2 ↓
Hi High (pH 8-9.5) -0.43 2 -117.68 6 10 -1 188 443.432 2 ↓
Hi High (pH 8-9.5) -1.61 0.16 -71.58 6 10 -1 184 443.432 1 ↓
Hi High (pH 8-9.5) -1.61 0.57 -69.41 6 10 -1 184 443.432 1 ↓
Mid Mid (pH 6-8) -0.43 1.57 -123.74 5 10 -2 187 442.424 2 ↓
Mid Mid (pH 6-8) -0.87 1.07 -141.3 5 10 -2 187 442.424 2 ↓
Mid Mid (pH 6-8) -0.87 2.15 -117.43 6 10 -1 188 443.432 2 ↓
Mid Mid (pH 6-8) -0.87 1.45 -55.86 7 10 0 186 444.44 2 ↓
Mid Mid (pH 6-8) -0.43 0.94 -137.77 5 10 -2 187 442.424 2 ↓
Lo Low (pH 4.5-6) -0.43 2.06 -54.2 7 10 0 186 444.44 2 ↓

Activity (Go SEA)

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