4-Amino-5-methylthiophene-3-carboxylic acid

Introduction

CAS No. :	66319-09-3	MDL No. :	MFCD20526415
Formula :	C6H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEGHDHJPAIWDJC-UHFFFAOYSA-N
M.W :	157.19	Pubchem ID :	13286159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.65
TPSA :	91.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.57 mg/ml ; 0.00999 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.186 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	13.8 mg/ml ; 0.0881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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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