2-Chloro-5-methylpyridin-3-ol

Introduction

CAS No. :	910649-59-1	MDL No. :	MFCD09839272
Formula :	C6H6ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEDIIPSWUBXIAY-UHFFFAOYSA-N
M.W :	143.57	Pubchem ID :	29919372
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.612 mg/ml ; 0.00427 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.05 mg/ml ; 0.00732 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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