(S)-3-(3-Bromophenyl)-3-((tert-butoxycarbonyl)amino)propanoic acid

Introduction

CAS No. :	500770-76-3	MDL No. :	MFCD03427924
Formula :	C14H18BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTYRIGRZLZNTLR-NSHDSACASA-N
M.W :	344.20	Pubchem ID :	7010257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.04
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.136 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0444 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0351 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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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