UCSF

ZINC37867465

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2009 38 No

Popular Name: CPD000058701; ROLITETRACYCLINE CPD000058701; ROLITETRACYCLINE

Find On: PubMed — Wikipedia — Google

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) -1.21 1.69 -74.73 4 11 -1 171 526.566 4 ↓
Ref Reference (pH 7) -0.48 4.3 -55.6 5 11 0 172 527.574 4 ↓
Hi High (pH 8-9.5) -1.21 4.36 -120.99 4 11 -1 175 526.566 4 ↓
Hi High (pH 8-9.5) -0.48 4.98 -153.77 3 11 -2 177 525.558 4 ↓
Hi High (pH 8-9.5) -0.48 3.99 -85.93 4 11 -1 175 526.566 4 ↓
Mid Mid (pH 6-8) -0.48 6.35 -69.02 5 11 0 176 527.574 4 ↓
Mid Mid (pH 6-8) -0.29 3.09 -56.03 6 11 1 176 528.582 4 ↓
Mid Mid (pH 6-8) 0.29 2.62 -84.88 6 11 0 182 527.574 4 ↓
Mid Mid (pH 6-8) -1.21 1.09 -21.86 5 11 0 168 527.574 4 ↓
Lo Low (pH 4.5-6) -0.29 3.15 -58.85 6 11 1 176 528.582 4 ↓
Lo Low (pH 4.5-6) -0.29 1.43 -50.82 5 11 0 175 527.574 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : R2253 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: R2253 NIH Clinical Collection via PubChem

Activity (Go SEA)

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