9,10-Bis(phenylethynyl)anthracene

Introduction

CAS No. :	10075-85-1	MDL No. :	MFCD00012050
Formula :	C30H18	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZHBOFZNNPZNWGB-UHFFFAOYSA-N
M.W :	378.46	Pubchem ID :	82338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.3
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.65
Log Po/w (XLOGP3) :	9.25
Log Po/w (WLOGP) :	6.95
Log Po/w (MLOGP) :	8.11
Log Po/w (SILICOS-IT) :	8.04
Consensus Log Po/w :	7.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.66
Solubility :	0.000000837 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.15
Solubility :	0.000000268 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.89
Solubility :	0.0000000049 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine