3-((2-((tert-Butoxycarbonyl)amino)ethyl)disulfanyl)propanoic acid

Introduction

CAS No. :	485800-27-9	MDL No. :	MFCD19443373
Formula :	C10H19NO4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIJZYVBXQKYUFA-UHFFFAOYSA-N
M.W :	281.39	Pubchem ID :	53386354
Synonyms :		Chemical Name :	3-((2-((tert-Butoxycarbonyl)amino)ethyl)disulfanyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.65
TPSA :	126.23 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	6.69 mg/ml ; 0.0238 mol/l
Class :	Very soluble
Log S (Ali) :	-3.35
Solubility :	0.125 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.55 mg/ml ; 0.00906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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