[1,1:2,1-Terphenyl]-4,4-dicarboxaldehyde, 4,5-bis(4-formylphenyl)-

Introduction

CAS No. :	883835-33-4	MDL No. :	MFCD00183355
Formula :	C34H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYERQSUZHFINIE-UHFFFAOYSA-N
M.W :	494.54	Pubchem ID :	4277661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	149.74
TPSA :	68.28 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	6.28
Log Po/w (WLOGP) :	7.6
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	9.07
Consensus Log Po/w :	6.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.92
Solubility :	0.0000596 mg/ml ; 0.000000121 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.5
Solubility :	0.0000156 mg/ml ; 0.0000000315 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.09
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.97

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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