(R)-2-Amino-3-(4-(tert-butyl)phenyl)propanoic acid

Introduction

CAS No. :	274262-82-7	MDL No. :	MFCD02259529
Formula :	C13H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSJZKSXYLTYFPU-LLVKDONJSA-N
M.W :	221.30	Pubchem ID :	7010710
Synonyms :		Chemical Name :	(R)-2-Amino-3-(4-(tert-butyl)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.77
TPSA :	63.32 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	10.6 mg/ml ; 0.0479 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	20.3 mg/ml ; 0.0919 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.183 mg/ml ; 0.000826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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