Methyl 3-((tert-butoxycarbonyl)amino)furan-2-carboxylate

Introduction

CAS No. :	956034-03-0	MDL No. :	MFCD12407824
Formula :	C11H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFSPCMNPGVKHEL-UHFFFAOYSA-N
M.W :	241.24	Pubchem ID :	52987670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.23
TPSA :	77.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.606 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0663 mg/ml ; 0.000275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.545 mg/ml ; 0.00226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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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