(S)-2-((tert-Butoxycarbonyl)amino)-6-hydroxyhexanoic acid

Introduction

CAS No. :	77611-37-1	MDL No. :	MFCD01862292
Formula :	C11H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRFDKSWARKFUGQ-QMMMGPOBSA-N
M.W :	247.29	Pubchem ID :	11368613
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-6-hydroxyhexanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.44
TPSA :	95.86 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	10.4 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (Ali) :	-2.55
Solubility :	0.697 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	12.3 mg/ml ; 0.0497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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