4-Bromo-5-(bromomethyl)-2-methylthiazole

Introduction

CAS No. :	1799412-37-5	MDL No. :	MFCD28902472
Formula :	C5H5Br2NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IDSLVZOIJHPPGT-UHFFFAOYSA-N
M.W :	270.97	Pubchem ID :	91758953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.62
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0497 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0863 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0438 mg/ml ; 0.000162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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