1,3-Diethynylbenzene

Introduction

CAS No. :	1785-61-1	MDL No. :	MFCD00041686
Formula :	C10H6	Boiling Point :	-
Linear Structure Formula :	HC2C6H4C2H	InChI Key :	PNXLPYYXCOXPBM-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	123130
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.31
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.89

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.192 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.462 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.38 mg/ml ; 0.00301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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