(R)-3-((tert-Butoxycarbonyl)amino)-4-(3-cyanophenyl)butanoic acid

Introduction

CAS No. :	269726-83-2	MDL No. :	MFCD01860978
Formula :	C16H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYGNMSRSGBBZOE-CYBMUJFWSA-N
M.W :	304.34	Pubchem ID :	7009830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.86
TPSA :	99.42 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.519 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0391 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0675 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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