4,4',4'',4'''-(Ethene-1,1,2,2-tetrayl)tetrabenzaldehyde

Introduction

CAS No. :	2170451-48-4	MDL No. :	MFCD31700764
Formula :	C30H20O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKOWOFJKLANHAG-UHFFFAOYSA-N
M.W :	444.48	Pubchem ID :	134821675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.34
TPSA :	68.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	5.81
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	7.54
Consensus Log Po/w :	5.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.00025 mg/ml ; 0.000000562 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.01
Solubility :	0.000043 mg/ml ; 0.0000000968 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.71
Solubility :	0.0000000861 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.83

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

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