4-(4-Fluorobenzyl)-1,4-diazepan-5-one hydrochloride

Introduction

CAS No. :	1998216-54-8	MDL No. :	MFCD30475780
Formula :	C12H16ClFN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YACBYWKHJBMYEO-UHFFFAOYSA-N
M.W :	258.72	Pubchem ID :	122172541
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.98
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.907 mg/ml ; 0.00351 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	5.37 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0456 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

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

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