40004-69-1|2-Methyl-5-thiazolecarboxylic acid

Introduction

CAS No. :	40004-69-1	MDL No. :	MFCD01760300
Formula :	C5H5NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCXCIYPOMMIBHO-UHFFFAOYSA-N
M.W :	143.16	Pubchem ID :	98845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.04
TPSA :	78.43 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.0

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 :	2.09 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.503 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	13.3 mg/ml ; 0.0931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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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