Docking files Search

Smile:
O=C2(OC(C(C(OC)CC=CC=1(OC=C(N=1)C=4(OC=C(C3(=NC(C(CC(CCCC(C2)O)=O)C)=CO3))N=4)))C)CC(OC)C(CCC(=O)C(C(OC(=O)C)C(C=CN(C=O)C)C)C)C)

CAS Number:	100045-73-6
SMILES format:	O=C2(OC(C(C(OC)CC=CC=1(OC=C(N=1)C=4(OC=C(C3(=NC(C(CC(CCCC(C2)O)=O)C)=CO3))N=4)))C)CC(OC)C(CCC(=O)C(C(OC(=O)C)C(C=CN(C=O)C)C)C)C)
Polar Surface Area:	223.83
cLogS:	-8.763
MW:	881.029
cLogP:	5.8473
H-Acceptors:	17
H-Donors:	1
Ro5 violations:	3
DrugScore:	0.0533055
Druglikeness:	-2.7809
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	high
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.1200
Rat Acute Toxicity:	2.567
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.5292
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Inhibitor
P-glycoprotein Inhibitor2:	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:	0.7087
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 3A4 Substrate:	Substrate
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+