Dibenzo[b,f][1,5]diazocine-6,12(5H,11H)-dione

Introduction

CAS No. :	15351-42-5	MDL No. :	MFCD00655993
Formula :	C14H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLPHHYHMUZCODZ-UHFFFAOYSA-N
M.W :	238.24	Pubchem ID :	289470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.51
TPSA :	65.72 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.224 mg/ml ; 0.00094 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.516 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.000514 mg/ml ; 0.00000216 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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