5-Bromo-4-methylnicotinaldehyde

Introduction

CAS No. :	351457-86-8	MDL No. :	MFCD09909851
Formula :	C7H6BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMKUWJPBSLTFMK-UHFFFAOYSA-N
M.W :	200.03	Pubchem ID :	22238337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.29
TPSA :	29.96 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.955 mg/ml ; 0.00477 mol/l
Class :	Soluble
Log S (Ali) :	-1.6
Solubility :	5.0 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.121 mg/ml ; 0.000605 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319	Packing Group:
GHS Pictogram:

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