PUBCHEM ID 16
UNII LIJ968E05S
Preferred Term 1,8-DIAZACYCLOTETRADECANE-2,9-DIONE
CAS 56403-09-9
INCHIKEY HERSSAVMHCMYSQ-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles O=C(CCCCCN1)NCCCCCC1=O
Total Surface Area 196,02
Relative PSA 0,24997
TPSA 58,2
cLogS -2,224
MW 226,319
cLogP 1,8026
H-Acceptors 4
H-Donors 2
Ro5 violations 0
Druglikeness -7,9588
DrugScore 0,467383634365235
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,9475
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Human Ether-a-go-go-Related Gene Inhibition I Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition II Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity I Low FHMT
Fish Toxicity II 3,241
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -0,6217
Tetrahymena Pyriformis Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 1,8128
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.