4,5-Dimethylthiazole

Introduction

CAS No. :	3581-91-7	MDL No. :	MFCD00005336
Formula :	C5H7NS	Boiling Point :	-
Linear Structure Formula :	(H3C)2C3HNS	InChI Key :	UWSONZCNXUSTKW-UHFFFAOYSA-N
M.W :	113.18	Pubchem ID :	62510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.05
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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	0.76 mg/ml ; 0.00672 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	0.665 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.11 mg/ml ; 0.00977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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