Methyl 3-aminofuran-2-carboxylate

Introduction

CAS No. :	956034-04-1	MDL No. :	MFCD09953568
Formula :	C6H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTLPWTWCOSOPMX-UHFFFAOYSA-N
M.W :	141.12	Pubchem ID :	45790120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.39
TPSA :	65.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	3.48 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	1.39 mg/ml ; 0.00988 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	7.04 mg/ml ; 0.0499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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