Docking files Search

Smile:
CCN1C(=O)C(\C=C2/C(=O)NN=C2C2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12

Molecule Name:	SN00119160
Refractivity:	126.98
Resonant Structures:	200
topological PSA:	125.92
ASA hydrophobic:	473.98
ASA polar:	130.48
Accessible Surface Area:	604.46
cLogS:	-2.14
MW:	456.457
cLogP:	3.8114
H-Acceptors:	9
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.557307483
Druglikeness:	4.8405
Irritant:	none
Mutagenic:	low
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	0.9545
Rat Acute Toxicity:	2.6135
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.7474
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Non-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:	0.6126
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 2C19 Inhibitor:	Non-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:	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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