2-Bromotriphenylene

Introduction

CAS No. :	19111-87-6	MDL No. :	MFCD16659043
Formula :	C18H11Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEDOYYDMCZUHNW-UHFFFAOYSA-N
M.W :	307.18	Pubchem ID :	18381174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
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 :	86.66
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	5.91
Log Po/w (MLOGP) :	5.67
Log Po/w (SILICOS-IT) :	5.73
Consensus Log Po/w :	5.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.95
Solubility :	0.000341 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.00143 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.26
Solubility :	0.00000168 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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