3,5-Dibromoisonicotinaldehyde

Introduction

CAS No. :	70201-42-2	MDL No. :	MFCD06410681
Formula :	C6H3Br2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WPBYVMDYYFWYAY-UHFFFAOYSA-N
M.W :	264.90	Pubchem ID :	2762998
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 :	0.0
Molar Refractivity :	45.02
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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.31 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	3.01 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0553 mg/ml ; 0.000209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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