2-((6-Chloropyridin-2-yl)amino)ethanol

Introduction

CAS No. :	29449-82-9	MDL No. :	MFCD13562421
Formula :	C7H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAHYKLZKLZJHCP-UHFFFAOYSA-N
M.W :	172.61	Pubchem ID :	53408842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.52
TPSA :	45.15 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.61 mg/ml ; 0.00935 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	1.71 mg/ml ; 0.00991 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.207 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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