4,4'-((4-Bromophenyl)azanediyl)dibenzaldehyde

Introduction

CAS No. :	167859-41-8	MDL No. :	MFCD31814477
Formula :	C20H14BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ICEUNAHKFOPYQF-UHFFFAOYSA-N
M.W :	380.23	Pubchem ID :	22355281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.6
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	5.54
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	4.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.0014 mg/ml ; 0.00000368 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00192 mg/ml ; 0.00000505 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.46
Solubility :	0.0000133 mg/ml ; 0.0000000351 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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