5-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	1225733-94-7	MDL No. :	N/A
Formula :	C13H11NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CMTQCJIGLRISFA-UHFFFAOYSA-N
M.W :	245.23	Pubchem ID :	82085688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.06
TPSA :	71.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.302 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.205 mg/ml ; 0.000837 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0712 mg/ml ; 0.00029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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