872689-79-7 [1,1-Biphenyl]-4-carboxaldehyde, 4-[bis(4-formyl[1,1-biphenyl]-4-yl)amino]-

Introduction

CAS No. :	872689-79-7	MDL No. :	MFCD31700766
Formula :	C39H27NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUWJZPXZOWJEFW-UHFFFAOYSA-N
M.W :	557.64	Pubchem ID :	59742159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	173.6
TPSA :	54.45 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.61
Log Po/w (XLOGP3) :	8.43
Log Po/w (WLOGP) :	9.59
Log Po/w (MLOGP) :	5.58
Log Po/w (SILICOS-IT) :	9.04
Consensus Log Po/w :	7.45

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.63
Solubility :	0.0000013 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.44
Solubility :	0.000000201 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.92
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

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