2-Methyldibenzo[f,h]quinoxaline

Introduction

CAS No. :	536753-86-3	MDL No. :	MFCD16038624
Formula :	C17H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DCPGBPKLXYETTA-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	20720413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.06
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.52
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0204 mg/ml ; 0.0000836 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.42
Solubility :	0.0921 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.07
Solubility :	0.0000206 mg/ml ; 0.0000000845 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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