4-(Azetidin-1-yl)benzoic acid

Introduction

CAS No. :	1215494-12-4	MDL No. :	MFCD28358652
Formula :	C10H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TUFSMULVFRCJEX-UHFFFAOYSA-N
M.W :	177.20	Pubchem ID :	126972563
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.24
TPSA :	40.54 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.07 mg/ml ; 0.00604 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.21 mg/ml ; 0.00681 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.06 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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