8-Methoxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine

Introduction

CAS No. :	17422-43-4	MDL No. :	MFCD09026882
Formula :	C11H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOWUBTLYNPKOQO-UHFFFAOYSA-N
M.W :	177.24	Pubchem ID :	16244477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.64
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.238 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.332 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0368 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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