6-(Chloromethyl)-N,N-dimethylpyridin-2-amine

Introduction

CAS No. :	405103-62-0	MDL No. :	MFCD10697582
Formula :	C8H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LECLZVYANMESOD-UHFFFAOYSA-N
M.W :	170.64	Pubchem ID :	17854373
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.21
TPSA :	16.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.939 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (Ali) :	-1.69
Solubility :	3.52 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.121 mg/ml ; 0.000706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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