1-(4-Chlorophenyl)azetidine-3-carboxylic acid

Introduction

CAS No. :	1187933-29-4	MDL No. :	MFCD12913661
Formula :	C10H10ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZXZRZQJWQECTJ-UHFFFAOYSA-N
M.W :	211.65	Pubchem ID :	53407129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	57.87
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.551 mg/ml ; 0.0026 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.739 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.99 mg/ml ; 0.00468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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