2-(Dibenzylamino)acetic acid

Introduction

CAS No. :	17360-47-3	MDL No. :	MFCD00430035
Formula :	C16H17NO2	Boiling Point :	-
Linear Structure Formula :	(C6H5CH2)2NCH2CO2H	InChI Key :	QDWVRVNMKUFQJL-UHFFFAOYSA-N
M.W :	255.31	Pubchem ID :	174082
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.98
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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	3.58 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	25.9 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00366 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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