Docking files Search

Smile:
CON1C2=C(C=CC=C2)C2=C1C(CCN1C=CC3=C4N(C5=CC=CC=C35)C(=O)C(=O)C=C14)=NC=C2OC

Molecule Name:	SN00317979
Refractivity:	141.19
Resonant Structures:	200
topological PSA:	79.76
ASA hydrophobic:	598.36
ASA polar:	96.72
Accessible Surface Area:	695.08
cLogS:	-2.988
MW:	491.526
cLogP:	3.9628
H-Acceptors:	8
H-Donors:	0
Ro5 violations:	0
DrugScore:	0.605967316
Druglikeness:	2.8022
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.0835
Rat Acute Toxicity:	2.4919
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.823
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:	0.4373
AMES Toxicity:	AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Inhibitor
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	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:	High CYP Inhibitory Promiscuity
Honey Bee Toxicity:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+

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