4-(Bromomethyl)-2-methylthiazole hydrobromide

Introduction

CAS No. :	725738-57-8	MDL No. :	MFCD29044916
Formula :	C5H7Br2NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FPFUXVSRVGLNPU-UHFFFAOYSA-N
M.W :	272.99	Pubchem ID :	92043029
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 :	49.96
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0523 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.098 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.313 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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