(S)-Allyl 2-aminopropanoate 4-methylbenzenesulfonate

Introduction

CAS No. :	20845-17-4	MDL No. :	MFCD02259514
Formula :	C13H19NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXNUQOZOYKVNEI-ZSCHJXSPSA-N
M.W :	301.36	Pubchem ID :	13968860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.74
TPSA :	115.07 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) :	-8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	-0.99
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	31.8 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	34.6 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	105.0 mg/ml ; 0.348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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