tert-Butyl 3-oxo-4-(2-oxo-2-(4-(trifluoromethyl)phenyl)ethyl)-1,4-diazepane-1-carboxylate

Introduction

CAS No. :	1998216-12-8	MDL No. :	MFCD30478725
Formula :	C19H23F3N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQMIJJNQRXSNNK-UHFFFAOYSA-N
M.W :	400.39	Pubchem ID :	122198521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.13
TPSA :	66.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0446 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0289 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0156 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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