9-Bromo-10-phenylanthracene

Introduction

CAS No. :	23674-20-6	MDL No. :	MFCD00230983
Formula :	C20H13Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WHGGVVHVBFMGSG-UHFFFAOYSA-N
M.W :	333.22	Pubchem ID :	4155836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.59
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) :	-3.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	6.7
Log Po/w (WLOGP) :	6.42
Log Po/w (MLOGP) :	6.08
Log Po/w (SILICOS-IT) :	6.26
Consensus Log Po/w :	5.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000571 mg/ml ; 0.000000172 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.5
Solubility :	0.000104 mg/ml ; 0.000000313 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.09
Solubility :	0.000000272 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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