Smiles	S(=O)(=O)(OC5(=CC=C(CC(NC(=O)C(N)CC(=O)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC1(=CC=CC=C1))CC(=O)O)CCSC)CC=3(C2(=C(C=CC=C2)NC=3)))CC4(=CC=C(OS(=O)(=O)O)C=C4))C=C5))O
CAS number	126985-56-6
Polar Surface Area	538,25
calculated LogS	-4,451
Molweight	1254,34
calculated LogP	-7,2016
H-Acceptors	30
H-Donors	14
Ro5 violations	3
Druglikeness	5,6243
DrugScore	0,4077881
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Fish Toxicity	High FHMT
Fish Toxicity2	1,4553
Rat Acute Toxicity	2,5943
Acute Oral Toxicity	III
Caco-2 Permeability	Caco2-
Caco-2 Permeability2	-0,4292
P-glycoprotein Substrate	Substrate
P-glycoprotein Inhibitor	Non-inhibitor
P-glycoprotein Inhibitor2	Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2	Inhibitor
CYP450 2C9 Substrate	Non-substrate
Tetrahymena Pyriformis Toxicity	High TPT
Tetrahymena Pyriformis Toxicity2	0,3864
AMES Toxicity	Non AMES toxic
CYP450 3A4 Substrate	Substrate
CYP450 3A4 Inhibitor	Non-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	126985-56-6