2-(3-Phenyl-4,5-dihydroisoxazol-5-yl)acetic acid

Introduction

CAS No. :	6501-72-0	MDL No. :	MFCD08696167
Formula :	C11H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUFJHYRCIHHATF-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	10798271
Synonyms :	GIT 27	Chemical Name :	2-(3-Phenyl-4,5-dihydroisoxazol-5-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.39
TPSA :	58.89 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.78 mg/ml ; 0.00869 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.33 mg/ml ; 0.00647 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.572 mg/ml ; 0.00279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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:

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