5-Bromo-2-chloronicotinaldehyde

Introduction

CAS No. :	228251-24-9	MDL No. :	MFCD08689713
Formula :	C6H3BrClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YGPYNLZCNDPHTQ-UHFFFAOYSA-N
M.W :	220.45	Pubchem ID :	23090988
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 :	42.33
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.329 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.31 mg/ml ; 0.00596 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0784 mg/ml ; 0.000356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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