4,4'-(Ethyne-1,2-diyl)dianiline

Introduction

CAS No. :	6052-15-9	MDL No. :	MFCD00458961
Formula :	C14H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WAUKJWLKPXRNKT-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	1488786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.67
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.102 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0994 mg/ml ; 0.000477 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0108 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3259
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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