2-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

Introduction

CAS No. :	332099-14-6	MDL No. :	MFCD08277221
Formula :	C8H7NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HNROXXPBCUVOKZ-UHFFFAOYSA-N
M.W :	181.21	Pubchem ID :	8027613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.1
TPSA :	81.33 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.361 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0693 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.881 mg/ml ; 0.00486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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