Boc-β-Ala-OH

Introduction

CAS No. :	3303-84-2	MDL No. :	MFCD00037291
Formula :	C8H15NO4	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONHCH2CH2COOH	InChI Key :	WCFJUSRQHZPVKY-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	76809
Synonyms :	Boc-β-Ala-OH

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.86
TPSA :	75.63 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	24.5 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.91 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	18.2 mg/ml ; 0.0962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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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