Methyl 5-amino-4-nitrothiophene-2-carboxylate

Introduction

CAS No. :	106850-17-3	MDL No. :	MFCD11042337
Formula :	C6H6N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNZKSILGWVCZJH-UHFFFAOYSA-N
M.W :	202.19	Pubchem ID :	20330731
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.82
TPSA :	126.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.4
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	-0.74
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.953 mg/ml ; 0.00471 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0163 mg/ml ; 0.0000806 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	34.3 mg/ml ; 0.169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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