7,8-Dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one

Introduction

CAS No. :	84-26-4	MDL No. :	MFCD00210551
Formula :	C18H13N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACVGWSKVRYFWRP-UHFFFAOYSA-N
M.W :	287.32	Pubchem ID :	65752
Synonyms :	Rutecarpine;NSC 258317	Chemical Name :	7,8-Dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.41
TPSA :	50.68 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 :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.1

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 :	0.0195 mg/ml ; 0.0000677 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.76
Solubility :	0.05 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.36
Solubility :	0.000126 mg/ml ; 0.000000439 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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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