Anthracene-9-carboxylic acid

Introduction

CAS No. :	723-62-6	MDL No. :	MFCD00001257
Formula :	C15H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGWFJBFNAQHLEF-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	2201
Synonyms :	9-Anthracenecarboxylic acid;9-AC;NSC 151909;9-Carboxyanthracene;9-Anthroic Acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.41
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0145 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.0104 mg/ml ; 0.0000468 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00165 mg/ml ; 0.00000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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