4,4-Bis(diethylamino) benzophenone

Introduction

CAS No. :	90-93-7	MDL No. :	MFCD00009044
Formula :	C21H28N2O	Boiling Point :	-
Linear Structure Formula :	(C2H5)2NC6H4C(O)C6H4N(C2H5)2	InChI Key :	VYHBFRJRBHMIQZ-UHFFFAOYSA-N
M.W :	324.46	Pubchem ID :	66663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.96
TPSA :	23.55 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 :	Yes
Log Kp (skin permeation) :	-4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	5.34
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00284 mg/ml ; 0.00000875 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.00084 mg/ml ; 0.00000259 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000678 mg/ml ; 0.000000209 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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