3-Bromo-4-morpholinobenzaldehyde

Introduction

CAS No. :	263349-24-2	MDL No. :	MFCD06656549
Formula :	C11H12BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARPSCKOKVZPRIN-UHFFFAOYSA-N
M.W :	270.12	Pubchem ID :	23506020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.26
TPSA :	29.54 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.75
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) :	-2.83
Solubility :	0.404 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	2.35 mg/ml ; 0.00871 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.112 mg/ml ; 0.000413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.79

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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