Nimustin

Nimustin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	42471-28-3^Y
ATC kod	L01AD06 (WHO)
PubChem	CID 39214
UNII	0S726V972K^Y
KEGG	D08276^Y
ChEBI	CHEBI:75270^Y
Hemijski podaci
Formula	C₉H₁₃ClN₆O₂
Molarna masa	272,692
SMILES Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
InChI InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)^Y Key:VFEDRRNHLBGPNN-UHFFFAOYSA-N^Y

Nimustin je organsko jedinjenje, koje sadrži 9 atoma ugljenika i ima molekulsku masu od 272,692 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	2
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	0,1
Rastvorljivost^[2] (logS, log(mol/L))	-2,4
Polarna površina^[3] (PSA, Å²)	113,6

^ 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.