4,4'-Bis(2-((S)-pyrrolidin-2-yl)-1H-imidazol-5-yl)-1,1'-biphenyl tetrahydrochloride

Introduction

CAS No. :	1009119-83-8	MDL No. :	MFCD28404675
Formula :	C26H32Cl4N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYOXSBJGFNPGNK-VDUNKYASSA-N
M.W :	570.38	Pubchem ID :	91864750
Synonyms :		Chemical Name :	4,4'-Bis(2-((S)-pyrrolidin-2-yl)-1H-imidazol-5-yl)-1,1'-biphenyl tetrahydrochloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	162.88
TPSA :	81.42 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.21
Log Po/w (WLOGP) :	6.78
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	5.4
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.41
Solubility :	0.0000221 mg/ml ; 0.0000000388 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.71
Solubility :	0.0000112 mg/ml ; 0.0000000197 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.38
Solubility :	0.000000236 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.52

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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