3-((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methylisoxazol-5-yl)benzyl)thio)propanoic aci

Introduction

CAS No. :	355025-24-0	MDL No. :	MFCD06798341
Formula :	C23H23ClN2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLIFMNUXGDHTRO-UHFFFAOYSA-N
M.W :	474.96	Pubchem ID :	10367662
Synonyms :	Debio 0719	Chemical Name :	3-((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methylisoxazol-5-yl)benzyl)thio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.75
TPSA :	126.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	5.06
Consensus Log Po/w :	4.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00253 mg/ml ; 0.00000532 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.87
Solubility :	0.0000646 mg/ml ; 0.000000136 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.0
Solubility :	0.00000474 mg/ml ; 0.00000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.47

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