2-(2-(Aminomethyl)phenyl)acetic acid

Introduction

CAS No. :	40851-65-8	MDL No. :	MFCD04038440
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLOIVYPDUSVCLZ-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	1514158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.66
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-1.86
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.14
Solubility :	226.0 mg/ml ; 1.37 mol/l
Class :	Highly soluble
Log S (Ali) :	1.05
Solubility :	1850.0 mg/ml ; 11.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.01 mg/ml ; 0.00612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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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