174072-89-0|Ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

Introduction

CAS No. :	174072-89-0	MDL No. :	MFCD04115279
Formula :	C14H14N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXRJNUVDWUINBY-UHFFFAOYSA-N
M.W :	306.34	Pubchem ID :	15541848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.03
TPSA :	126.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0176 mg/ml ; 0.0000574 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.23
Solubility :	0.00018 mg/ml ; 0.000000587 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0267 mg/ml ; 0.0000871 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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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