1416784-71-8 4-(3-Hydroxyazetidin-1-yl)benzoic acid

Introduction

CAS No. :	1416784-71-8	MDL No. :	MFCD26723054
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWEOEGLNKJISEL-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	83818271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.4
TPSA :	60.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	4.01 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	5.02 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	14.2 mg/ml ; 0.0733 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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:

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