2,3,6,7,10,11-Hexamethoxytriphenylene

Introduction

CAS No. :	808-57-1	MDL No. :	MFCD00075571
Formula :	C24H24O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXROZCSFVVIBFI-UHFFFAOYSA-N
M.W :	408.44	Pubchem ID :	4607363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.91
TPSA :	55.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.07
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	5.2
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	5.32
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00167 mg/ml ; 0.0000041 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.00102 mg/ml ; 0.0000025 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.11
Solubility :	0.00000321 mg/ml ; 0.0000000079 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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