Benzyl 1-aminocyclobutanecarboxylate 4-methylbenzenesulfonate

Introduction

CAS No. :	125483-57-0	MDL No. :	MFCD29918468
Formula :	C19H23NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMURDJGCQYSKKE-UHFFFAOYSA-N
M.W :	377.46	Pubchem ID :	88028599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.63
TPSA :	115.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.92 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	2.77 mg/ml ; 0.00735 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.219 mg/ml ; 0.000581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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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