2,3,5-Tribromo-4-methylpyridine

Introduction

CAS No. :	3430-25-9	MDL No. :	MFCD06254603
Formula :	C6H4Br3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVQAJINJCRPCNA-UHFFFAOYSA-N
M.W :	329.82	Pubchem ID :	4738475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.3
TPSA :	12.89 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) :	2.48
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00811 mg/ml ; 0.0000246 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.58
Solubility :	0.0871 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00377 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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