4-Dimethylaminophenyl acetylene

Introduction

CAS No. :	17573-94-3	MDL No. :	MFCD00168816
Formula :	C10H11N	Boiling Point :	-
Linear Structure Formula :	HCC(C6H4N(CH3)2)	InChI Key :	ZWMAYLMVFSCMMS-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	5191884
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.58
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.245 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.564 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.393 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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