5H-Dibenzo[b,e]azepine-6,11-dione

Introduction

CAS No. :	1143-50-6	MDL No. :	MFCD00612476
Formula :	C14H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USJALFVAJSYMSN-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	70836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.34
TPSA :	49.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.11 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.247 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000542 mg/ml ; 0.00000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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