Tiokarlid

Tiokarlid
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	910-86-1^Y
ATC kod	J04AD02 (WHO)
PubChem	CID 3001386
ChemSpider	2272774^Y
UNII	43M23X81Y2^Y
ChEMBL	CHEMBL214920^Y
Hemijski podaci
Formula	C₂₃H₃₂N₂O₂S
Molarna masa	400,577
SMILES CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChI InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)^Y Key:BWBONKHPVHMQHE-UHFFFAOYSA-N^Y

Tiokarlid je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 400,577 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	2
Broj rotacionih veza	12
Particioni koeficijent^[1] (ALogP)	7,5
Rastvorljivost^[2] (logS, log(mol/L))	-8,6
Polarna površina^[3] (PSA, Å²)	74,6

^ 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.

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.