Anthracene-1,4,9,10-tetraol

Introduction

CAS No. :	476-60-8	MDL No. :	MFCD00058948
Formula :	C14H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BKNBVEKCHVXGPH-UHFFFAOYSA-N
M.W :	242.23	Pubchem ID :	68063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	69.55
TPSA :	80.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0172 mg/ml ; 0.0000712 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.92
Solubility :	0.00289 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.085 mg/ml ; 0.000351 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.24

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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