Methyl 4-(5-formylfuran-2-yl)benzoate

Introduction

CAS No. :	53355-29-6	MDL No. :	MFCD00439546
Formula :	C13H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHCPIIVQUDGETN-UHFFFAOYSA-N
M.W :	230.22	Pubchem ID :	2063419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.81
TPSA :	56.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.27 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.173 mg/ml ; 0.000751 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0159 mg/ml ; 0.000069 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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

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