2-Bromo-4-(bromomethyl)pyridine

Introduction

CAS No. :	83004-14-2	MDL No. :	MFCD11847700
Formula :	C6H5Br2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWSJMNJBKAPIOX-UHFFFAOYSA-N
M.W :	250.92	Pubchem ID :	12954806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.77
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.111 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.14 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0182 mg/ml ; 0.0000726 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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