4-(4-(5-(5-Chloro-6-isopropoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl)-1H-indol-1-yl)butanoic acid

Introduction

CAS No. :	1034688-30-6	MDL No. :	MFCD18633078
Formula :	C22H21ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFIGDBFIDKDNIG-UHFFFAOYSA-N
M.W :	440.88	Pubchem ID :	24988201
Synonyms :		Chemical Name :	4-(4-(5-(5-Chloro-6-isopropoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl)-1H-indol-1-yl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.03
TPSA :	103.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00405 mg/ml ; 0.00000919 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000608 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.24
Solubility :	0.0000253 mg/ml ; 0.0000000574 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-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