1,8-Dichloro-9,10-bis(phenylethynyl)anthracene

Introduction

CAS No. :	51749-83-8	MDL No. :	MFCD00012048
Formula :	C30H16Cl2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YONGNHJIWAYNLC-UHFFFAOYSA-N
M.W :	447.35	Pubchem ID :	635032
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
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 :	136.32
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) :	-2.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.87
Log Po/w (XLOGP3) :	9.72
Log Po/w (WLOGP) :	8.26
Log Po/w (MLOGP) :	8.11
Log Po/w (SILICOS-IT) :	9.3
Consensus Log Po/w :	8.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.34
Solubility :	0.000000205 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.64
Solubility :	0.000000103 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.06
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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