(R)-Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate 4-methylbenzenesulfonate

Introduction

CAS No. :	97984-63-9	MDL No. :	MFCD00136658
Formula :	C23H25NO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJGVHBLZZQDFFM-XFULWGLBSA-N
M.W :	443.51	Pubchem ID :	56777385
Synonyms :		Chemical Name :	(R)-Benzyl 2-amino-3-(4-hydroxyphenyl)propanoate 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	117.6
TPSA :	135.3 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.507 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.418 mg/ml ; 0.000943 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0131 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

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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