3,3'-(Anthracene-9,10-diyl)dipropanoic acid

Introduction

CAS No. :	71367-28-7	MDL No. :	MFCD00134135
Formula :	C20H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHRHANASDXMZLU-UHFFFAOYSA-N
M.W :	322.35	Pubchem ID :	156152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.16
TPSA :	74.6 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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	4.35
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00648 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000552 mg/ml ; 0.00000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.00026 mg/ml ; 0.000000807 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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