Docking files Search

Smile:
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](C[N@@H+]12)NS(=O)(=O)C1=CC=CS1)N1CCC2=C1C=CC=C2

Molecule Name:	SN00018893
Refractivity:	131.47
Resonant Structures:	126
topological PSA:	136.64
ASA hydrophobic:	565.34
ASA polar:	123.66
Accessible Surface Area:	689.00
cLogS:	-3.365
MW:	477.628
cLogP:	-1.5967
H-Acceptors:	8
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.718298868
Druglikeness:	6.2868
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.6547
Rat Acute Toxicity:	2.4768
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	-0.0375
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:	0.4919
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	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:	High CYP Inhibitory Promiscuity
Honey Bee Toxicity:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA-