(S)-N-((S)-1-Cyano-2-(4-(3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)phenyl)ethyl)-1,4-oxazepane-2

Introduction

CAS No. :	1802148-05-5	MDL No. :	MFCD31619232
Formula :	C23H24N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEXFXNFMSAAELR-RXVVDRJESA-N
M.W :	420.46	Pubchem ID :	118253852
Synonyms :	Azd7986;INS 1007;INS1007, Brensocatib	Chemical Name :	(S)-N-((S)-1-Cyano-2-(4-(3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)phenyl)ethyl)-1,4-oxazepane-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.03
TPSA :	109.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0955 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0554 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000214 mg/ml ; 0.000000508 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.15

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P314-P501	UN#:	2811
Hazard Statements:	H372	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine