2,4,5-Tribromo-1-methylimidazole

Introduction

CAS No. :	1003-91-4	MDL No. :	MFCD00955564
Formula :	C4H3Br3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KAMDVXMJRMNDCQ-UHFFFAOYSA-N
M.W :	318.79	Pubchem ID :	629187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.59
TPSA :	17.82 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0213 mg/ml ; 0.0000669 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.13
Solubility :	0.235 mg/ml ; 0.000738 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.148 mg/ml ; 0.000465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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