3-Bromo-5'-phenyl-1,1':3',1''-terphenyl

Introduction

CAS No. :	1233200-57-1	MDL No. :	MFCD28134530
Formula :	C24H17Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDSDKECSKZPOLF-UHFFFAOYSA-N
M.W :	385.30	Pubchem ID :	66797608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
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 :	110.45
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) :	-2.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	8.1
Log Po/w (WLOGP) :	7.45
Log Po/w (MLOGP) :	6.85
Log Po/w (SILICOS-IT) :	7.33
Consensus Log Po/w :	6.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.84
Solubility :	0.00000552 mg/ml ; 0.0000000143 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.96
Solubility :	0.00000426 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.73
Solubility :	0.0000000071 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.52

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

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