4H-Pyrrolo[2,3-d]thiazole-5-carboxylic acid

Introduction

CAS No. :	1007386-72-2	MDL No. :	MFCD11501500
Formula :	C6H4N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUMJVOCXIGRWEH-UHFFFAOYSA-N
M.W :	168.17	Pubchem ID :	24815611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.93
TPSA :	94.22 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.03 mg/ml ; 0.00614 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.193 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	4.77 mg/ml ; 0.0284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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