2,3-Dimethoxy-6,6-dimethyl-5,6-dihydrobenzo[7,8]indolizino[2,3-b]quinoxaline

Introduction

CAS No. :	163769-88-8	MDL No. :	MFCD00354370
Formula :	C22H21N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIXSPVQXXDULHS-UHFFFAOYSA-N
M.W :	359.42	Pubchem ID :	1103147
Synonyms :		Chemical Name :	2,3-Dimethoxy-6,6-dimethyl-5,6-dihydrobenzo[7,8]indolizino[2,3-b]quinoxaline

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.06
TPSA :	49.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00687 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0176 mg/ml ; 0.0000491 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.0000134 mg/ml ; 0.0000000372 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.16

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