Methyl 5-((tert-butoxycarbonyl)amino)-4-nitrothiophene-2-carboxylate

Introduction

CAS No. :	1351238-59-9	MDL No. :	MFCD30833848
Formula :	C11H14N2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDDUVANGKSMLPR-UHFFFAOYSA-N
M.W :	302.30	Pubchem ID :	67125583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.45
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.67
TPSA :	138.69 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.129 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (Ali) :	-5.65
Solubility :	0.000678 mg/ml ; 0.00000224 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	2.61 mg/ml ; 0.00865 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.56

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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