53566-95-3 4,4'-(Phenylazanediyl)dibenzaldehyde

Introduction

CAS No. :	53566-95-3	MDL No. :	MFCD03070375
Formula :	C20H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOUAFMIJGIUWJX-UHFFFAOYSA-N
M.W :	301.34	Pubchem ID :	819489
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
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 :	91.9
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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00894 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.00811 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.000067 mg/ml ; 0.000000222 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

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