4877-80-9 Triphenylene-2,3,6,7,10,11-hexaol

Introduction

CAS No. :	4877-80-9	MDL No. :	MFCD01321170
Formula :	C18H12O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QMLILIIMKSKLES-UHFFFAOYSA-N
M.W :	324.28	Pubchem ID :	11088610
Synonyms :		Chemical Name :	Triphenylene-2,3,6,7,10,11-hexaol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	91.1
TPSA :	121.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.14

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0236 mg/ml ; 0.0000728 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00361 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0362 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.27

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

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