118688-53-2 5'-(4-Formylphenyl)-[1,1':3',1''-terphenyl]-4,4''-dicarbaldehyde

Introduction

CAS No. :	118688-53-2	MDL No. :	MFCD27937712
Formula :	C27H18O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZCJZVMNBJKPQEV-UHFFFAOYSA-N
M.W :	390.43	Pubchem ID :	24756333
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	118.91
TPSA :	51.21 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) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	6.13
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	7.27
Consensus Log Po/w :	5.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000733 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.00038 mg/ml ; 0.000000972 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.72
Solubility :	0.0000000737 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.27

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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