1-(1-(Benzo[b]thiophen-2-yl)ethyl)-1-hydroxyurea

Introduction

CAS No. :	111406-87-2	MDL No. :	MFCD00866097
Formula :	C11H12N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWLSOWXNZPKENC-UHFFFAOYSA-N
M.W :	236.29	Pubchem ID :	60490
Synonyms :	A 64077;Abbott 64077;ZYFLO CR.;trade name ZYFLO;ZYFLO	Chemical Name :	1-(1-(Benzo[b]thiophen-2-yl)ethyl)-1-hydroxyurea

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.33
TPSA :	94.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.685 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.145 mg/ml ; 0.000613 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.73 mg/ml ; 0.00731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H351-H361	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine