1-Benzylazepane-2,5-dione

Introduction

CAS No. :	154195-30-9	MDL No. :	MFCD17677085
Formula :	C13H15NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CTOCTUGUWVAJRP-UHFFFAOYSA-N
M.W :	217.26	Pubchem ID :	46942288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.35
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.17 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	23.3 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0558 mg/ml ; 0.000257 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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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