4,4'-((1-Phenyl-1H-pyrazole-3,5-diyl)bis(ethene-2,1-diyl))bis(2-methoxyphenol)

Introduction

CAS No. :	828911-76-8	MDL No. :	MFCD17019190
Formula :	C27H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUOCIDQIFWYHLB-QHKWOANTSA-N
M.W :	440.49	Pubchem ID :	135440402
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.07
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	131.33
TPSA :	76.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.42
Log Po/w (XLOGP3) :	5.73
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	4.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.23
Solubility :	0.000257 mg/ml ; 0.000000583 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.11
Solubility :	0.0000343 mg/ml ; 0.0000000778 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.13
Solubility :	0.0000326 mg/ml ; 0.000000074 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

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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