Tetraethyl (anthracene-9,10-diylbis(methylene))bis(phosphonate)

Introduction

CAS No. :	60974-92-7	MDL No. :	MFCD08276315
Formula :	C24H32O6P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKLFGXZSNISEOV-UHFFFAOYSA-N
M.W :	478.45	Pubchem ID :	16116648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.42
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	131.51
TPSA :	90.68 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	7.22
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	4.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00683 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.00124 mg/ml ; 0.0000026 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.57
Solubility :	0.00000129 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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