Dibenzo[b,d]furan-4-carboxylic acid

Introduction

CAS No. :	2786-05-2	MDL No. :	MFCD00092335
Formula :	C13H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSMAWCXKHJSJIB-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	302872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.68
TPSA :	50.44 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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0423 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0255 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.00963 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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