2-(Dimethylamino)-2-phenylacetic acid

Introduction

CAS No. :	14758-99-7	MDL No. :	MFCD00957245
Formula :	C10H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLOBRLOZPSSKKO-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	315599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.5
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) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	41.6 mg/ml ; 0.232 mol/l
Class :	Very soluble
Log S (Ali) :	0.35
Solubility :	406.0 mg/ml ; 2.26 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.11 mg/ml ; 0.0118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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