4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole

Introduction

CAS No. :	1037792-44-1	MDL No. :	MFCD22628771
Formula :	C22H24N8OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFTMKHWBOINJGM-UHFFFAOYSA-N
M.W :	448.54	Pubchem ID :	25025505
Synonyms :		Chemical Name :	4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.1
TPSA :	122.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00551 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.83
Solubility :	0.000667 mg/ml ; 0.00000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000946 mg/ml ; 0.000000211 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

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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