tert-Butyl 4-aminobutanoate hydrochloride

Introduction

CAS No. :	58640-01-0	MDL No. :	MFCD00270592
Formula :	C8H18ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CZVNLCOJFFYZPG-UHFFFAOYSA-N
M.W :	195.69	Pubchem ID :	24750478
Synonyms :		Chemical Name :	tert-Butyl 4-aminobutanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.57
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.04 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	2.21 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.66 mg/ml ; 0.0238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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