Responsive image

Common name

(1S)-1-(4-amino-3,5-dichloro-phenyl)ethanol

IUPAC name

(1S)-1-(4-amino-3,5-dichloro-phenyl)ethanol

SMILES

CC(c1cc(c(c(c1)Cl)N)Cl)O

Common name

(1S)-1-(4-amino-3,5-dichloro-phenyl)ethanol

IUPAC name

(1S)-1-(4-amino-3,5-dichloro-phenyl)ethanol

SMILES

CC(c1cc(c(c(c1)Cl)N)Cl)O

INCHI

InChI=1S/C8H9Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-4,12H,11H2,1H3/t4-/m0/s1

FORMULA

C8H9Cl2NO

Responsive image

Common name

(1S)-1-(4-amino-3,5-dichloro-phenyl)ethanol

IUPAC name

(1S)-1-(4-amino-3,5-dichloro-phenyl)ethanol





Molecular weight

206.069

clogP

2.394

clogS

-2.835

Frequency

0.0003





HBond Acceptor

1

HBond Donor

3

Total Polar
Surface Area

46.25

Number of Rings

1

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01183 Clenbuterol Responsive image Sympathomimetics; Bronchodilator Agents; Adrenergic beta-Agonists; Respiratory System; Drugs for Obstructive Airway Diseases; Genito Urinary System and Sex Hormones; Selective Beta-2-Adrenoreceptor Agonists; Adrenergics, Inhalants; Adrenergics for Systemic Use; Sympathomimetics, Labour Repressants; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Beta2 Agonists; Used as a bronchodilator in the treatment of asthma patients.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3gw5_ligand_1_0.mol2 3gw5 0.73913 -6.90 [C@H](O)(c1cccc(c1)Cl)C 10
3bla_ligand_2_0.mol2 3bla 0.73913 -6.66 O[C@H](c1cc(ccc1)Cl)C 10
4fse_ligand_1_1.mol2 4fse 0.673913 -7.14 Cc1cc(c(c(c1)Cl)N)Cl 10
3gw5_ligand_2_1.mol2 3gw5 0.653846 -7.07 CC[C@@H](O)c1cccc(c1)Cl 11
2k1q_ligand_2_135.mol2 2k1q 0.625 -6.62 c1(c(Cl)cc(cc1)C(=O)O)CC 12
3fal_ligand_2_33.mol2 3fal 0.622642 -6.89 c1(ccc(cc1)[C@@H](O)C(F)(F)F)N 13
3fal_ligand_2_34.mol2 3fal 0.622642 -6.87 c1(ccc(cc1)[C@H](O)C(F)(F)F)N 13
3m67_ligand_2_7.mol2 3m67 0.612245 -6.87 [C@@H](O)(C)c1ccc(cc1)Cl 10
120 , 13