6,7-Dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione

Introduction

CAS No. :	72908-87-3	MDL No. :	MFCD08166501
Formula :	C8H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAPGLCCSVSGLFH-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	3085877
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.78
TPSA :	61.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	15.0 mg/ml ; 0.0912 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	37.2 mg/ml ; 0.227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.477 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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