2-(6-Bromopyridin-2-yl)benzaldehyde

Introduction

CAS No. :	914349-51-2	MDL No. :	MFCD05864830
Formula :	C12H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMTDJPCRYLCAHM-UHFFFAOYSA-N
M.W :	262.10	Pubchem ID :	45036853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.76
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0401 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.133 mg/ml ; 0.000509 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00118 mg/ml ; 0.00000452 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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