(R)-Methyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride

Introduction

CAS No. :	2049127-84-4	MDL No. :	MFCD30570303
Formula :	C11H16ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUUYKOLKOIYVCR-HNCPQSOCSA-N
M.W :	293.77	Pubchem ID :	127255370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.88
TPSA :	94.84 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.28 mg/ml ; 0.00437 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.435 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.383 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

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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