1-Benzylazepan-4-one

Introduction

CAS No. :	1208-75-9	MDL No. :	MFCD04038554
Formula :	C13H17NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RRVIUDRKTCAHQZ-UHFFFAOYSA-N
M.W :	203.28	Pubchem ID :	1514350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.15
TPSA :	20.31 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.13 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-1.61
Solubility :	5.03 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0407 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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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