9,9'-Bianthracene

Introduction

CAS No. :	1055-23-8	MDL No. :	MFCD00130216
Formula :	C28H18	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SXGIRTCIFPJUEQ-UHFFFAOYSA-N
M.W :	354.44	Pubchem ID :	66105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	121.9
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) :	-2.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	8.55
Log Po/w (WLOGP) :	7.97
Log Po/w (MLOGP) :	7.72
Log Po/w (SILICOS-IT) :	7.61
Consensus Log Po/w :	7.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.1
Solubility :	0.00000283 mg/ml ; 0.000000008 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.42
Solubility :	0.00000134 mg/ml ; 0.0000000038 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.57
Solubility :	0.0000000009 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

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

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