2-(Chloromethyl)-3,5-dimethylpyridin-4-ol

Introduction

CAS No. :	220771-03-9	MDL No. :	MFCD13192038
Formula :	C8H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYOPGXVIDGBHLM-UHFFFAOYSA-N
M.W :	171.62	Pubchem ID :	21882860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.95
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.898 mg/ml ; 0.00523 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	1.89 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.0988 mg/ml ; 0.000575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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