4-Cyanothiophene-2-carboxylic acid

Introduction

CAS No. :	406719-77-5	MDL No. :	MFCD05664844
Formula :	C6H3NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ISGHIGMGRPSNGM-UHFFFAOYSA-N
M.W :	153.16	Pubchem ID :	21942578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.99
TPSA :	89.33 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.23 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-2.65
Solubility :	0.342 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	11.9 mg/ml ; 0.0776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine