4-Amino-[2,3'-bithiophene]-5-carboxamide

Introduction

CAS No. :	354812-17-2	MDL No. :	MFCD00206459
Formula :	C9H8N2OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMUACLADCKCNKZ-UHFFFAOYSA-N
M.W :	224.30	Pubchem ID :	2807869
Synonyms :	GK 01140	Chemical Name :	4-Amino-[2,3'-bithiophene]-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.13
TPSA :	125.59 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.282 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0116 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.457 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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