Boc-3-(3-pyridyl)-D-Ala-OH

Introduction

CAS No. :	98266-33-2	MDL No. :	MFCD00076901
Formula :	C13H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLBCSWWZSSVXRQ-SNVBAGLBSA-N
M.W :	266.29	Pubchem ID :	2734500
Synonyms :		Chemical Name :	Boc-3-(3-pyridyl)-D-Ala-OH

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.14
TPSA :	88.52 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.8 mg/ml ; 0.00676 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.332 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.417 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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