4-trans-(((S)-5-((3,5-Bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,

Introduction

CAS No. :	1186486-62-3	MDL No. :	MFCD23105886
Formula :	C31H36F6N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHIUGIVXARLYHP-UXNJHFGPSA-N
M.W :	638.65	Pubchem ID :	49836058
Synonyms :	LY2484595	Chemical Name :	4-trans-(((S)-5-((3,5-Bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.55
Num. rotatable bonds :	9
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	160.14
TPSA :	87.38 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) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.37
Log Po/w (XLOGP3) :	7.7
Log Po/w (WLOGP) :	8.55
Log Po/w (MLOGP) :	6.18
Log Po/w (SILICOS-IT) :	5.36
Consensus Log Po/w :	6.43

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-8.34
Solubility :	0.00000295 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.38
Solubility :	0.000000268 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.22
Solubility :	0.00000386 mg/ml ; 0.000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.31

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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