7-Oxo-7H-benzo[de]benzo[4,5]imidazo[2,1-a]isoquinoline-3-carboxylic acid

Introduction

CAS No. :	52029-86-4	MDL No. :	MFCD30685721
Formula :	C19H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	314.29	Pubchem ID :	-
Synonyms :		Chemical Name :	7-Oxo-7H-benzo[de]benzo[4,5]imidazo[2,1-a]isoquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.13
TPSA :	71.67 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.00898 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00644 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000351 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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