4-(Chloromethyl)-3-methylpyridine hydrochloride

Introduction

CAS No. :	117934-36-8	MDL No. :	MFCD20527162
Formula :	C7H9Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACAQSRMVBOXHLG-UHFFFAOYSA-N
M.W :	178.06	Pubchem ID :	121237799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.93
TPSA :	12.89 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) :	-9.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.83
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	0.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.46
Solubility :	515.0 mg/ml ; 2.89 mol/l
Class :	Highly soluble
Log S (Ali) :	3.11
Solubility :	232000.0 mg/ml ; 1300.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0698 mg/ml ; 0.000392 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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