935-14-8 p-Diethynylbenzene

Introduction

CAS No. :	935-14-8	MDL No. :	MFCD00078375
Formula :	C10H6	Boiling Point :	No data available
Linear Structure Formula :	CHC(C6H4)CCH	InChI Key :	MVLGANVFCMOJHR-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	120463
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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.328 mg/ml ; 0.0026 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.12 mg/ml ; 0.00887 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 :	1.54

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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