Docking files Search

Smile:
CC1=C2OC(=O)C(CC(=O)N3CCC(CC3)C(N)=O)=C(C)C2=CC2=C1OC=C2C1=CC=C(F)C=C1

Molecule Name:	SN00057073
Refractivity:	127.51
Resonant Structures:	200
topological PSA:	106.75
ASA hydrophobic:	492.14
ASA polar:	149.03
Accessible Surface Area:	641.17
cLogS:	-3.53
MW:	477.51
cLogP:	2.1151
H-Acceptors:	7
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.552535701
Druglikeness:	6.0233
Irritant:	none
Mutagenic:	none
Reproductive Effective:	low
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	0.7258
Rat Acute Toxicity:	2.7314
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.6775
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:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.5212
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+

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