5-Chloro-6-methylpyridin-2-ol

Introduction

CAS No. :	103997-23-5	MDL No. :	MFCD16610477
Formula :	C6H6ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKBQGGMFFZSBLA-UHFFFAOYSA-N
M.W :	143.57	Pubchem ID :	23318261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.24
TPSA :	33.12 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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.578 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	0.955 mg/ml ; 0.00666 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.535 mg/ml ; 0.00372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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