(S)-2-(Dimethylamino)-3-phenylpropanoic acid

Introduction

CAS No. :	17469-89-5	MDL No. :	MFCD00082539
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOGIQTACRLIOHC-JTQLQIEISA-N
M.W :	193.24	Pubchem ID :	11830289
Synonyms :		Chemical Name :	(S)-2-(Dimethylamino)-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.3
TPSA :	40.54 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) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	29.2 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	214.0 mg/ml ; 1.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.887 mg/ml ; 0.00459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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