2-(Benzylamino)acetic acid

Introduction

CAS No. :	17136-36-6	MDL No. :	MFCD00190772
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGSVNOLLROCJQM-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	86965
Synonyms :		Chemical Name :	2-(Benzylamino)acetic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.6
TPSA :	49.33 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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-1.39
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-1.11
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	133.0 mg/ml ; 0.805 mol/l
Class :	Very soluble
Log S (Ali) :	0.86
Solubility :	1180.0 mg/ml ; 7.17 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.394 mg/ml ; 0.00238 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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