2,2-Dimethyltetrahydrothiazole

Introduction

CAS No. :	19351-18-9	MDL No. :	MFCD00014488
Formula :	C5H11NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNPQRYOQWLOTFA-UHFFFAOYSA-N
M.W :	117.21	Pubchem ID :	88015
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.38
TPSA :	37.33 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	8.25 mg/ml ; 0.0704 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	5.87 mg/ml ; 0.0501 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	3.07 mg/ml ; 0.0262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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