10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:1757
Name:adamantan-1-amine
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Adamantanamine
Labels:
CAS:768-94-5
InChi Code:InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10-

Properties

M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]

ValueSource or prediction
3.78

experimental value

3.3459

Tab2.Model_1: P. promelas LC50 (Training set)