(R)-tert-Butyl 2-amino-3-(3-bromophenyl)propanoate hydrochloride

Introduction

CAS No. :	1956436-14-8	MDL No. :	MFCD30063282
Formula :	C13H19BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDGQPVFSXMBCAM-RFVHGSKJSA-N
M.W :	336.65	Pubchem ID :	121225732
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.95
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0235 mg/ml ; 0.0000698 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.0117 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0197 mg/ml ; 0.0000586 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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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