1,2-Benzisoxazole-3-acetic Acid

Introduction

CAS No. :	4865-84-3	MDL No. :	MFCD02180388
Formula :	C9H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BVSIAYQIMUUCRW-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	301729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.55
TPSA :	63.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.49 mg/ml ; 0.00842 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.32 mg/ml ; 0.00748 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.362 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
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