(S)-2-(2-((tert-Butoxycarbonyl)amino)propanamido)acetic acid

Introduction

CAS No. :	28782-78-7	MDL No. :	MFCD00235759
Formula :	C10H18N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBGVVLQMNSPMKN-LURJTMIESA-N
M.W :	246.26	Pubchem ID :	192414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.47
TPSA :	104.73 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	24.8 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	2.41 mg/ml ; 0.00977 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	21.8 mg/ml ; 0.0885 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.75

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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