4-Bromo-5-ethyl-2-methylpyridine

Introduction

CAS No. :	98488-99-4	MDL No. :	MFCD21603856
Formula :	C8H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZXFBVQHDDLSQB-UHFFFAOYSA-N
M.W :	200.08	Pubchem ID :	22317395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.68
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.131 mg/ml ; 0.000654 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.433 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0174 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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