(+)-(Z)-2-((Furan-2-ylmethyl)sulfinyl)-N-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)oxy)but-2-en-1-yl

Introduction

CAS No. :	118288-08-7	MDL No. :	MFCD21607521
Formula :	C22H29N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	431.55	Pubchem ID :	-
Synonyms :	FRG-8813;(+)-Lafutidine	Chemical Name :	(+)-(Z)-2-((Furan-2-ylmethyl)sulfinyl)-N-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)oxy)but-2-en-1-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.45
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.83
TPSA :	103.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.533 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.25 mg/ml ; 0.000579 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000245 mg/ml ; 0.000000568 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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