2-Anthracenecarboxylic Acid

Introduction

CAS No. :	613-08-1	MDL No. :	MFCD00142865
Formula :	C15H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZRJYURCNBXIST-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	101325
Synonyms :

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) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00539 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00205 mg/ml ; 0.00000922 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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