4-Amino-5-bromonicotinaldehyde

Introduction

CAS No. :	1289001-34-8	MDL No. :	MFCD22547336
Formula :	C6H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBWQOHAQWISSDZ-UHFFFAOYSA-N
M.W :	201.02	Pubchem ID :	72183171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.73
TPSA :	55.98 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.93 mg/ml ; 0.00958 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	4.61 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.678 mg/ml ; 0.00337 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:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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