2-(sec-Butyl)-4,5-dihydrothiazole

Introduction

CAS No. :	56367-27-2	MDL No. :	MFCD28044285
Formula :	C7H13NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SAWWKXMIPYUIBW-UHFFFAOYSA-N
M.W :	143.25	Pubchem ID :	162148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.25
TPSA :	37.66 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.91 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.02 mg/ml ; 0.00712 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.26 mg/ml ; 0.00877 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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