Docking files Search

Smile:
O=C(NC1(CC1))C4(OC(N3(C2(=NC=NC(=C2N=C3)N)))C(C4O)O)

Molecule Name:	1761
Refractivity:	76.99
Resonant Structures:	200
topological PSA:	148.41
ASA hydrophobic:	303.04
ASA polar:	174.92
Accessible Surface Area:	477.96
cLogS:	-3.063
MW:	320.308
cLogP:	-1.6058
H-Acceptors:	10
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.85688942
Druglikeness:	2.5921
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	Low FHMT
Fish Toxicity2:	1.6714
Rat Acute Toxicity:	2.4438
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	-0.0344
P-glycoprotein Inhibitor2:	Non-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:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.2497
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-substrate
CYP450 3A4 Substrate:	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+

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