Docking files Search

Smile:
O=C(N1C[C@@H]2C[C@H](C1)C1=CC=C(C(=O)N1C2)C1=CC2=CC=CC=C2C=C1)C1=CC=CS1

Molecule Name:	SN00009178
Refractivity:	124.96
Resonant Structures:	173
topological PSA:	70.55
ASA hydrophobic:	480.67
ASA polar:	36.55
Accessible Surface Area:	517.22
cLogS:	-3.522
MW:	428.555
cLogP:	4.9684
H-Acceptors:	4
H-Donors:	0
Ro5 violations:	0
DrugScore:	0.55334277
Druglikeness:	2.2119
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.4699
Rat Acute Toxicity:	2.6063
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	1.17
P-glycoprotein Inhibitor2:	Non-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:	0.6407
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Inhibitor
CYP450 2C19 Inhibitor:	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:	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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