5,11-Dihydrodibenzo[b,e][1,4]oxazepine

Introduction

CAS No. :	3433-74-7	MDL No. :	MFCD04108301
Formula :	C13H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLGIBJWUMUWIFH-UHFFFAOYSA-N
M.W :	197.23	Pubchem ID :	11084798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.46
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0554 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.149 mg/ml ; 0.000757 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00206 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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

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