3-((tert-Butoxycarbonyl)amino)-3-cyclopropylpropanoic acid

Introduction

CAS No. :	683218-80-6	MDL No. :	MFCD01861819
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	229.27	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.16
TPSA :	75.63 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	6.02 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.859 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	12.4 mg/ml ; 0.0542 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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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