3-(4-Pyridyl)-DL-alanine

Introduction

CAS No. :	1956-21-4	MDL No. :	MFCD05228021
Formula :	C8H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	166.18	Pubchem ID :	-
Synonyms :		Chemical Name :	3-(4-Pyridyl)-DL-alanine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.3
TPSA :	76.21 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) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-2.59
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-2.67
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-0.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.59
Solubility :	646.0 mg/ml ; 3.89 mol/l
Class :	Highly soluble
Log S (Ali) :	1.54
Solubility :	5710.0 mg/ml ; 34.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	5.44 mg/ml ; 0.0327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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