1,2,3,4-Tetrahydrobenzo[b]azepin-5-one

Introduction

CAS No. :	1127-74-8	MDL No. :	MFCD03426404
Formula :	C10H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NKRKBYFBKLDCFB-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	294788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.57
TPSA :	29.1 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.786 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.69 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0592 mg/ml ; 0.000367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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