14-Methyl-5-oxo-7,8-dihydro-5H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-14-ium-13-ide

Introduction

CAS No. :	67909-49-3	MDL No. :	MFCD11656140
Formula :	C19H15N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXHNSVKJHXSKKM-UHFFFAOYSA-N
M.W :	301.34	Pubchem ID :	9817839
Synonyms :	DHED	Chemical Name :	14-Methyl-5-oxo-7,8-dihydro-5H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-14-ium-13-ide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.16
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.17
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
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) :	-0.48
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0203 mg/ml ; 0.0000673 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.42
Solubility :	0.116 mg/ml ; 0.000384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000365 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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