Indolo[2,1-b]quinazoline-6,12-dione

Introduction

CAS No. :	13220-57-0	MDL No. :	MFCD00012073
Formula :	C15H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQQVWGVXDIPORV-UHFFFAOYSA-N
M.W :	248.24	Pubchem ID :	73549
Synonyms :	NSC 349447	Chemical Name :	Indolo[2,1-b]quinazoline-6,12-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.77
TPSA :	51.96 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 :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.126 mg/ml ; 0.000508 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.422 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.002 mg/ml ; 0.00000807 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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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