2,4-Dibromothiazole

Introduction

CAS No. :	4175-77-3	MDL No. :	MFCD01318994
Formula :	C3HBr2NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKEJZKKVVUZXIS-UHFFFAOYSA-N
M.W :	242.92	Pubchem ID :	2763297
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.51
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0418 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.072 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.24 mg/ml ; 0.000989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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