5-Bromo-2-(difluoromethyl)thiazole

Introduction

CAS No. :	1319255-36-1	MDL No. :	MFCD23106373
Formula :	C4H2BrF2NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RTILAKBVRIHMNT-UHFFFAOYSA-N
M.W :	214.03	Pubchem ID :	72207997
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.88
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.145 mg/ml ; 0.000678 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.154 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.372 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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