Methyl 4-methylthiazole-2-carboxylate

Introduction

CAS No. :	14542-15-5	MDL No. :	MFCD08275081
Formula :	C6H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYBUZTKTDPPXJR-UHFFFAOYSA-N
M.W :	157.19	Pubchem ID :	11435075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.36
TPSA :	67.43 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.49 mg/ml ; 0.00949 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.428 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	2.83 mg/ml ; 0.018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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