1,3,5-Triphenylbenzene

Introduction

CAS No. :	612-71-5	MDL No. :	MFCD00003060
Formula :	C24H18	Boiling Point :	-
Linear Structure Formula :	C6H3(C6H5)3	InChI Key :	SXWIAEOZZQADEY-UHFFFAOYSA-N
M.W :	306.40	Pubchem ID :	11930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.75
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	6.8
Log Po/w (WLOGP) :	6.69
Log Po/w (MLOGP) :	7.19
Log Po/w (SILICOS-IT) :	6.68
Consensus Log Po/w :	6.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.57
Solubility :	0.0000833 mg/ml ; 0.000000272 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.61
Solubility :	0.0000756 mg/ml ; 0.000000247 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.93
Solubility :	0.0000000357 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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