1,3,5-Triethynylbenzene

Introduction

CAS No. :	7567-63-7	MDL No. :	MFCD00068621
Formula :	C12H6	Boiling Point :	-
Linear Structure Formula :	(CHC)3C6H3	InChI Key :	ZDRMMTYSQSIGRY-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	139048
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	50.25
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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	4.79
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.19

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 :	0.229 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.733 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.354 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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