4,5-Dichlorothiophene-2-carboxylic acid

Introduction

CAS No. :	31166-29-7	MDL No. :	MFCD07366674
Formula :	C5H2Cl2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDBAYLWBVQVMTD-UHFFFAOYSA-N
M.W :	197.04	Pubchem ID :	305687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.3
TPSA :	65.54 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.102 mg/ml ; 0.000516 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0159 mg/ml ; 0.0000808 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.04 mg/ml ; 0.00528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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