2,4,5-Trimethylthiazole

Introduction

CAS No. :	13623-11-5	MDL No. :	MFCD00005332
Formula :	C6H9NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAMPVSWRQZNDQC-UHFFFAOYSA-N
M.W :	127.21	Pubchem ID :	61653
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.01
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.456 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.287 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.489 mg/ml ; 0.00385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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