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

Introduction

CAS No. :	247133-22-8	MDL No. :	MFCD08236791
Formula :	C11H15NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JKOHVMHTUKORNK-UHFFFAOYSA-N
M.W :	177.24	Pubchem ID :	15496954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.08
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.988 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	3.46 mg/ml ; 0.0195 mol/l
Class :	Very 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 :	1.83

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

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