6,7-Dihydro-5H-pyrido[2,3-b]azepin-8(9H)-one

Introduction

CAS No. :	67046-22-4	MDL No. :	MFCD18253752
Formula :	C9H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUXQSZIQIJHKCX-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	12413174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.14
TPSA :	41.99 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.63 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	11.5 mg/ml ; 0.071 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.14 mg/ml ; 0.000863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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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