3-Amino-3-(4-bromo-3-fluorophenyl)propanoic acid hydrochloride

Introduction

CAS No. :	2061980-53-6	MDL No. :	MFCD30609570
Formula :	C9H9BrOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWJRLCWDUABOIF-UHFFFAOYSA-N
M.W :	298.54	Pubchem ID :	127264647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.12
TPSA :	63.32 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) :	-8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	8.42 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	97.4 mg/ml ; 0.326 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.299 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.17

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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