Methyl (S)-2-amino-3-(4-(tert-butoxy)phenyl)propanoate hydrochloride

Introduction

CAS No. :	51482-39-4	MDL No. :	MFCD00153466
Formula :	C14H22ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAFVAMWJVIIMQK-YDALLXLXSA-N
M.W :	287.78	Pubchem ID :	6452451
Synonyms :		Chemical Name :	Methyl (S)-2-amino-3-(4-(tert-butoxy)phenyl)propanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.74
TPSA :	61.55 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.306 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.133 mg/ml ; 0.000463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0861 mg/ml ; 0.000299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

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

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