5-Bromo-4-methoxynicotinaldehyde

Introduction

CAS No. :	1289161-72-3	MDL No. :	MFCD28740848
Formula :	C7H6BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJOUTQXUAWDUAQ-UHFFFAOYSA-N
M.W :	216.03	Pubchem ID :	102594222
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.82
TPSA :	39.19 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.85 mg/ml ; 0.00854 mol/l
Class :	Soluble
Log S (Ali) :	-1.39
Solubility :	8.78 mg/ml ; 0.0406 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.237 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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

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