1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethox

Introduction

CAS No. :	145040-37-5	MDL No. :	MFCD00871371
Formula :	C33H34N6O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHOSNRCGJFBJIB-UHFFFAOYSA-N
M.W :	610.66	Pubchem ID :	2540
Synonyms :	TCV-116;Candesartan M1 Cilexetil	Chemical Name :	1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.33
Num. rotatable bonds :	13
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	165.77
TPSA :	143.34 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.1
Log Po/w (XLOGP3) :	7.03
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	5.44

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.62
Solubility :	0.0000145 mg/ml ; 0.0000000237 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.86
Solubility :	0.000000085 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.34
Solubility :	0.000000278 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.01

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P263-P260-P270-P202-P201-P264-P280-P308+P313-P405	UN#:	2811
Hazard Statements:	H360-H362	Packing Group:	Ⅲ
GHS Pictogram:

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