4-Bromo-2,5-dimethylthiazole

Introduction

CAS No. :	90672-80-3	MDL No. :	MFCD20491436
Formula :	C5H6BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVOKCMXADQNRPT-UHFFFAOYSA-N
M.W :	192.08	Pubchem ID :	56776737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	39.75
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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.109 mg/ml ; 0.000569 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.0963 mg/ml ; 0.000501 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.229 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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