(S)-2-((tert-Butoxycarbonyl)amino)-3-(1-tosyl-1H-imidazol-4-yl)propanoic acid

Introduction

CAS No. :	35899-43-5	MDL No. :	MFCD00065967
Formula :	C18H23N3O6S	Boiling Point :	-
Linear Structure Formula :	C6H9N3O2C5H8O2C7H6O2S	InChI Key :	DCLJSEPKYJSEHW-HNNXBMFYSA-N
M.W :	409.46	Pubchem ID :	6455010
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-3-(1-tosyl-1H-imidazol-4-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.39
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.16
TPSA :	135.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.136 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00779 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0479 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.95

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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