4-(1-(tert-Butoxycarbonyl)azetidin-3-yl)benzoic acid

Introduction

CAS No. :	908334-10-1	MDL No. :	MFCD08460715
Formula :	C15H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRAAEHXZSKDOAA-UHFFFAOYSA-N
M.W :	277.32	Pubchem ID :	86730347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.43
TPSA :	66.84 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.427 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.176 mg/ml ; 0.000636 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.689 mg/ml ; 0.00248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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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