4-Dimethylaminopyridine

Introduction

CAS No. :	1122-58-3	MDL No. :	MFCD00006418
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	C5NH4N(CH3)2	InChI Key :	VHYFNPMBLIVWCW-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	14284
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	38.44
TPSA :	16.13 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	1.65 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	6.4 mg/ml ; 0.0524 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	0.995 mg/ml ; 0.00815 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P262-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P310-P304+P340+P311-P305+P351+P338+P310-P308+P311-P332+P313-P361+P364-P391-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H331-H310-H315-H318-H370-H411	Packing Group:	Ⅱ
GHS Pictogram:

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