2-(3-Bromophenyl)triphenylene

Introduction

CAS No. :	1313514-53-2	MDL No. :	MFCD28384139
Formula :	C24H15Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KWXFBIBEVROWEF-UHFFFAOYSA-N
M.W :	383.28	Pubchem ID :	58472032
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.1
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) :	-3.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	7.81
Log Po/w (WLOGP) :	7.58
Log Po/w (MLOGP) :	6.75
Log Po/w (SILICOS-IT) :	7.26
Consensus Log Po/w :	6.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.78
Solubility :	0.00000635 mg/ml ; 0.0000000166 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.66
Solubility :	0.00000847 mg/ml ; 0.0000000221 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.73
Solubility :	0.0000000072 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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