UCSF

ZINC18210358

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2008 32 No

Popular Name: Tetracycline hydrochloride Tetracycline hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 60-54-8 , 64-75-5 , 64-75-5, 60-54-8 [tetracy , 64-75-5, 60-54-8 [tetracycline] , [60-54-8]

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) -0.24 0.59 -95.46 6 10 -1 188 443.432 2 ↓
Hi High (pH 8-9.5) -0.69 -1.58 -146.85 5 10 -2 187 442.424 2 ↓
Hi High (pH 8-9.5) -0.24 -0.62 -247.57 4 10 -3 190 441.416 2 ↓
Hi High (pH 8-9.5) -0.24 -1.61 -144.03 5 10 -2 187 442.424 2 ↓
Hi High (pH 8-9.5) -0.69 -1.76 -114.66 5 10 -2 187 442.424 2 ↓
Hi High (pH 8-9.5) -0.69 1.23 -176.13 5 10 -2 191 442.424 2 ↓
Mid Mid (pH 6-8) -0.24 0.59 -124.03 6 10 -1 188 443.432 2 ↓
Mid Mid (pH 6-8) -0.69 -2.76 -59.63 6 10 -1 184 443.432 2 ↓
Mid Mid (pH 6-8) -0.69 0.62 -124.37 6 10 -1 188 443.432 2 ↓
Mid Mid (pH 6-8) -1.42 -0.43 -74.88 7 10 0 186 444.44 1 ↓
Lo Low (pH 4.5-6) -1.42 -1.45 -48.53 8 10 1 183 445.448 1 ↓
Lo Low (pH 4.5-6) -1.42 -3.07 -20.92 7 10 0 182 444.44 1 ↓
Lo Low (pH 4.5-6) -1.42 -1.48 -51.55 8 10 1 183 445.448 1 ↓
Lo Low (pH 4.5-6) -1.42 -3.17 -20.2 7 10 0 182 444.44 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 223 Acros Organics
Therapy antiamebic, antibacterial, antirickettsial SMDC Iconix
therap antibacterial, antiamebic, antirickettsial MicroSource Spectrum
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H361d: Suspected of damaging the unborn child Acros Organics
P phrase P281: Use personal protective equipment as required Acros Organics
P phrase P281: Use personal protective equipment as required; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and ea Acros Organics
R phrase R36: Irritating to eyes. Acros Organics
R phrase R36: Irritating to eyes.; R63: Possible risk of harm to the unborn child. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Purity USP25 APIChem
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103461-1-O Dermabacter Hominis (cluster #1 Of 1), Other Other 1200 0.26 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 2800 0.24 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 410 0.28 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 697 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103461 Z103461 Dermabacter Hominis 1200 0.26 Functional ≤ 10μM
Z50212 Z50212 Escherichia Coli 2800 0.24 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 330 0.28 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.1 0.44 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.