(R)-3-((tert-Butoxycarbonyl)amino)-4-(1H-indol-3-yl)butanoic acid

Introduction

CAS No. :	1073269-91-6	MDL No. :	MFCD08276227
Formula :	C17H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUZZBYOOQVPWSG-GFCCVEGCSA-N
M.W :	318.37	Pubchem ID :	7176374
Synonyms :		Chemical Name :	(R)-3-((tert-Butoxycarbonyl)amino)-4-(1H-indol-3-yl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.41
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.01
TPSA :	91.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.2 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0226 mg/ml ; 0.0000711 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.0114 mg/ml ; 0.0000358 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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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