Boc-β-Ala-Osu

Introduction

CAS No. :	32703-87-0	MDL No. :	MFCD00038647
Formula :	C12H18N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVWATMRQKCTKAU-UHFFFAOYSA-N
M.W :	286.28	Pubchem ID :	10684599
Synonyms :		Chemical Name :	Boc-β-Ala-Osu

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.69
TPSA :	102.01 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) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	28.3 mg/ml ; 0.0988 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	7.91 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	8.09 mg/ml ; 0.0282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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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