Triphenylene-2,3,6,7,10,11-hexaol hydrate

Introduction

CAS No. :	865836-87-9	MDL No. :	MFCD08273057
Formula :	C18H14O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRFZCJGLIHVKTK-UHFFFAOYSA-N
M.W :	342.30	Pubchem ID :	56924544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	7.0
Num. H-bond donors :	7.0
Molar Refractivity :	94.15
TPSA :	130.61 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0407 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-4.65
Solubility :	0.00767 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0382 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.38

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

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