5,12-Dihydroquinolino[2,3-b]acridine-7,14-dione

Introduction

CAS No. :	1047-16-1	MDL No. :	MFCD00059956
Formula :	C20H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRCMAYZCPIVABH-UHFFFAOYSA-N
M.W :	312.32	Pubchem ID :	13976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.71
TPSA :	65.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	5.18
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00317 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00241 mg/ml ; 0.0000077 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.0000022 mg/ml ; 0.000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine