4-Bromo-2-formylthiazole

Introduction

CAS No. :	167366-05-4	MDL No. :	MFCD06660122
Formula :	C4H2BrNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDUXMFGFGCJNGO-UHFFFAOYSA-N
M.W :	192.03	Pubchem ID :	2763187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.2
TPSA :	58.2 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	1.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.551 mg/ml ; 0.00287 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.471 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.53 mg/ml ; 0.00798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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