9,10-Dibutoxyanthracene

Introduction

CAS No. :	76275-14-4	MDL No. :	MFCD22495163
Formula :	C22H26O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSMGAOMUPSQGTB-UHFFFAOYSA-N
M.W :	322.44	Pubchem ID :	21987539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.28
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.31
Log Po/w (XLOGP3) :	6.87
Log Po/w (WLOGP) :	6.35
Log Po/w (MLOGP) :	4.68
Log Po/w (SILICOS-IT) :	6.35
Consensus Log Po/w :	5.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000274 mg/ml ; 0.000000849 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.07
Solubility :	0.0000276 mg/ml ; 0.0000000855 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.41
Solubility :	0.00000125 mg/ml ; 0.0000000039 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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