Docking files Search

Smile:
FC1=CC(=CC=C1)C(=O)N1CCN([C@@H](C1)C(=O)N[C@H]1CCCNC1=O)C(=O)C1=NC=CN=C1

Molecule Name:	SN00012466
Refractivity:	114.09
Resonant Structures:	200
topological PSA:	124.60
ASA hydrophobic:	495.05
ASA polar:	141.68
Accessible Surface Area:	636.73
cLogS:	-1.404
MW:	454.461
cLogP:	-0.2191
H-Acceptors:	10
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.635225889
Druglikeness:	3.7149
Irritant:	none
Mutagenic:	none
Reproductive Effective:	low
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.743
Rat Acute Toxicity:	2.4124
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.0048
P-glycoprotein Inhibitor2:	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:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.3877
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Non-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+

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