5-Bromo-4-hydroxynicotinaldehyde

Introduction

CAS No. :	1289109-05-2	MDL No. :	MFCD22547734
Formula :	C6H4BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPMMFNJPSDBZTB-UHFFFAOYSA-N
M.W :	202.01	Pubchem ID :	72218070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.35
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.2 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (Ali) :	-1.85
Solubility :	2.85 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.12 mg/ml ; 0.00555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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

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