3-((4-Bromophenyl)amino)propanoic acid

Introduction

CAS No. :	90561-83-4	MDL No. :	MFCD09755093
Formula :	C9H10BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRQMMZRTPYMDPW-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	17244970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.83
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	2.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.194 mg/ml ; 0.000794 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.112 mg/ml ; 0.00046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0788 mg/ml ; 0.000323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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

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