Smiles	O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)N)CCC(=O)O)CO)CO)CO)CC(C)C)C)CO)C(C)C)C)CO)CC(C)C)CC(C)C)C(O)C)CCCCN)CC1(=C
CAS number	104916-49-6
Polar Surface Area	1308,5
calculated LogS	-11,031
Molweight	3429,95
calculated LogP	-18,261
H-Acceptors	83
H-Donors	45
Ro5 violations	3
Druglikeness	-6,7128
DrugScore	0,1254518
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Fish Toxicity	High FHMT
Fish Toxicity2	1,635
Rat Acute Toxicity	2,8937
Acute Oral Toxicity	III
Caco-2 Permeability	Caco2-
Caco-2 Permeability2	0,0759
P-glycoprotein Substrate	Substrate
P-glycoprotein Inhibitor	Inhibitor
P-glycoprotein Inhibitor2	Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2	Non-inhibitor
CYP450 2C9 Substrate	Non-substrate
Tetrahymena Pyriformis Toxicity	High TPT
Tetrahymena Pyriformis Toxicity2	0,3139
AMES Toxicity	Non AMES toxic
CYP450 3A4 Substrate	Substrate
CYP450 3A4 Inhibitor	Inhibitor
CYP450 2C19 Inhibitor	Non-inhibitor
CYP450 2C9 Inhibitor	Non-inhibitor
CYP450 2D6 Inhibitor	Non-inhibitor
CYP450 1A2 Inhibitor	Non-inhibitor
CYP450 2D6 Substrate	Non-substrate
Biodegradation	Not ready biodegradable
Carcinogens	Non-carcinogens
Blood-Brain Barrier	BBB-
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity
Honey Bee Toxicity	Low HBT
Renal Organic Cation Transporter	Non-inhibitor
Carcinogenicity (Three-class)	Non-required
Human Intestinal Absorption	HIA+
Structure	104916-49-6