(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-h

Introduction

CAS No. :	144689-63-4	MDL No. :	MFCD00944911
Formula :	C29H30N6O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	558.59	Pubchem ID :	-
Synonyms :	CS 866	Chemical Name :	(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.31
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	148.32
TPSA :	162.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	5.19
Consensus Log Po/w :	3.49

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00189 mg/ml ; 0.00000338 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.92
Solubility :	0.0000671 mg/ml ; 0.00000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.41
Solubility :	0.000000219 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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