Gavestinel : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Gavestinel

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	153436-22-7^Y
ATC kod	none
PubChem	CID 6450546
ChemSpider	4953148^Y
UNII	318X4QY113^Y
ChEMBL	CHEMBL419045^Y
Sinonimi	GV-150,526A
Hemijski podaci
Formula	C₁₈H₁₂Cl₂N₂O₃
Molarna masa	375,205
SMILES O\C(=N/c1ccccc1)\C=C\c2c([nH]c3cc(Cl)cc(Cl)c23)C(=O)O
InChI InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+^Y Key:WZBNEZWCNKUOSM-VOTSOKGWSA-N^Y

Gavestinel

Klinički podaci

Drugs.com

Monografija

Identifikatori

153436-22-7^Y

none

PubChem

CID 6450546

ChemSpider

4953148^Y

UNII

318X4QY113^Y

ChEMBL

CHEMBL419045^Y

GV-150,526A

Hemijski podaci

C₁₈H₁₂Cl₂N₂O₃

375,205

SMILES

InChI

InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+^Y
Key:WZBNEZWCNKUOSM-VOTSOKGWSA-N^Y

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	3
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	5,3
Rastvorljivost^[2] (logS, log(mol/L))	-6,7
Polarna površina^[3] (PSA, Å²)	85,7

Osobina

Vrednost

Particioni koeficijent^[1] (ALogP)

5,3

Rastvorljivost^[2] (logS, log(mol/L))

-6,7

Polarna površina^[3] (PSA, Å²)

85,7

Reference

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Literatura

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.