144599-95-1 (S)-3-(1-(tert-Butoxycarbonyl)-1H-indol-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic ac

Introduction

CAS No. :	144599-95-1	MDL No. :	MFCD00270520
Formula :	C21H28N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FATGZMFSCKUQGO-HNNXBMFYSA-N
M.W :	404.46	Pubchem ID :	7020330
Synonyms :		Chemical Name :	(S)-3-(1-(tert-Butoxycarbonyl)-1H-indol-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.48
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.04
TPSA :	106.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0181 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.8
Solubility :	0.00064 mg/ml ; 0.00000158 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0357 mg/ml ; 0.0000883 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.82

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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