UCSF

ZINC00074836

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 12 Yes

Popular Name: Ephedrine Ephedrine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 134-71-4 , 134-71-4, 90-81-3 [raceph , 134-71-4, 90-81-3 [racephedrine] , 134-72-5 , 299-42-3 , 50-98-6 , 50-98-6 [((-))-ephedrine, , 50-98-6 [((-))-ephedrine, hydrochloride], 299-42-3 [((-))-ephedrine] , 81012-98-8 , 90-81-3

Other Names:

(-)-ephedrine

(-)-ephedrine sulfate; (-)-ephedrine sulfate (2:1) (salt); (-)-erythro-1-Hydroxy-2-(methylamino)-1-phenylpropane sulfate; (1R,2S)-1-Phenyl-2-methylaminopropanol-1 sulfate; (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol sulfate (2:1) (salt); (R-(R*,S*))-alpha

(-)-ephedrine; -(1R,2S)-(-)-ephedrine; --EPHEDRINE; 299-42-3

(-)-Ephedrine; 299-42-3; C01575; Ephedrine; L-Ephedrine

(-)-ephedrinium

(1R,2s)-(-)-ephedrine nitrate

(1R,2S)-(-)-Ephedrine, 99.0-101.0%

(1R,2S)-ephedrine

(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol; sulfuric acid

134-72-5; D04018; Ephedrine sulfate (USP); Isofedrol (TN)

2-(Methylamino)-1-phenyl-1-propanol

2-(Methylamino)-1-phenylpropan-1-ol hydrochloride

436

50-98-6; D01386; Ephedrine hydrochloride (JP16/USP); Ephedrine hydrochloride (TN)

Benzenemethanol, alpha-(1-(methylamino)ethyl)-, hydrochloride, (R*,R*)-(+-)-; LS-125925; dl-Pseudoephedrine hydrochloride

BRD-A54236247-003-02-7

CHEBI:4801; CHEBI:10776; CHEBI:18483

Ephedrin-hydrorhodanid [German]; Ephedrine, thiocyanate; LS-63976; alpha-(1-Methylaminoethyl)benzyl alcohol thiocyanate

ephedrine (1r,2s) hydrochloride

Ephedrine (BAN

Ephedrine hydrochloride

JAN

L(-)-ephedrine; L-erythro-2-(methylamino)-1-phenylpropan-1-ol; l-ephedrine

LS-190404

LS-43085

MFCD00012627

MFCD00064257

MFCD00066127

MFCD00066658

Pseudoephedrine

RACEPHEDRINE HYDROCHLORIDE

USP)

USP); Ephedrine Sulfate (USP); Ephedrine Sulphate (BAN); Ephedrine HCl (BAN

USP); Ephedrine Sulfate (USP); Ephedrine Sulphate (BAN); Ephedrine Hydrochloride (BAN

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.24 2.59 -37.81 3 2 1 37 166.244 3 ↓
Hi High (pH 8-9.5) 1.24 1.29 -3.04 2 2 0 32 165.236 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.414 Bitter DB
ALOGPS_SOLUBILITY 8.26e+00 g/l DrugBank-approved
Therapy bronchodilator, cardiac stimulant SMDC MicroSource
Therapy bronchodilator, decongestant SMDC Pharmakon
Patent Database Links EP1408035; US2004073043; US2006062847 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
UniProt Database Links PDC1_YEAST; PDC5_YEAST; PDC6_YEAST ChEBI
R phrase R22: Harmful if swallowed. Acros Organics
S phrase S22: Do not breathe dust.; S25: Avoid contact with eyes. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.58 Functional ≤ 10μM

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