Bis(2-methyl-2-propanyl) (2S,2'S)-2,2'-[4,4'-biphenyldiylbis(1H-imidazole-4,2-diyl)]di(1-pyrrolidine

Introduction

CAS No. :	1007882-23-6	MDL No. :	MFCD28404669
Formula :	C36H44N6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPMTYMFNINZZHE-KYJUHHDHSA-N
M.W :	624.77	Pubchem ID :	24898407
Synonyms :		Chemical Name :	BIs(2-methyl-2-propanyl) (2S,2'S)-2,2'-[4,4'-biphenyldiylbis(1H-imidazole-4,2-diyl)]di(1-pyrrolidinecarboxylate)

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.44
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	186.7
TPSA :	116.44 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.21
Log Po/w (XLOGP3) :	5.64
Log Po/w (WLOGP) :	6.87
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	6.02
Consensus Log Po/w :	5.32

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.89
Solubility :	0.0000796 mg/ml ; 0.000000127 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.85
Solubility :	0.00000884 mg/ml ; 0.0000000142 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.52
Solubility :	0.00000019 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.48

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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