Triphenylene

Introduction

CAS No. :	217-59-4	MDL No. :	MFCD00001108
Formula :	C18H12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLGBZMMZGDRARJ-UHFFFAOYSA-N
M.W :	228.29	Pubchem ID :	9170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.96
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	5.49
Log Po/w (WLOGP) :	5.15
Log Po/w (MLOGP) :	5.97
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	4.87

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.000802 mg/ml ; 0.00000351 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00129 mg/ml ; 0.00000565 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.00000846 mg/ml ; 0.0000000371 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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