4-Methylthiazole

Introduction

CAS No. :	693-95-8	MDL No. :	MFCD00005340
Formula :	C4H5NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMHIMXFNBOYPND-UHFFFAOYSA-N
M.W :	99.15	Pubchem ID :	12748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.08
TPSA :	41.13 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	1.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	2.06 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	3.76 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	2.49 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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