4-(N,N-Diphenylamino)benzaldehyde

Introduction

CAS No. :	4181-05-9	MDL No. :	MFCD00145131
Formula :	C19H15NO	Boiling Point :	-
Linear Structure Formula :	(C6H5)2NC6H4CHO	InChI Key :	UESSERYYFWCTBU-UHFFFAOYSA-N
M.W :	273.33	Pubchem ID :	77846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.51
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	4.13
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	4.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.0018 mg/ml ; 0.00000659 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00116 mg/ml ; 0.00000423 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000527 mg/ml ; 0.000000193 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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