4-Fluorothieno[2,3-c]pyridine-2-carboxylic acid

Introduction

CAS No. :	870235-46-4	MDL No. :	MFCD20657771
Formula :	C8H4FNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKXMBOHBJLYPJD-UHFFFAOYSA-N
M.W :	197.18	Pubchem ID :	66760717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.54
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.43 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.158 mg/ml ; 0.000799 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.465 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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