5-Bromo-4-(trifluoromethyl)thiazol-2-amine

Introduction

CAS No. :	136411-21-7	MDL No. :	MFCD09751356
Formula :	C4H2BrF3N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DSEAYBLLHONPRM-UHFFFAOYSA-N
M.W :	247.04	Pubchem ID :	15710701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.22
TPSA :	67.15 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.139 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.061 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.516 mg/ml ; 0.00209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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