4-Bromo-4'-butyl-1,1'-biphenyl

Introduction

CAS No. :	63619-54-5	MDL No. :	MFCD11977251
Formula :	C16H17Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KAWPTSPOSZBAHH-UHFFFAOYSA-N
M.W :	289.21	Pubchem ID :	15738138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.96
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	6.05
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	5.55
Log Po/w (SILICOS-IT) :	5.76
Consensus Log Po/w :	5.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.7
Solubility :	0.000573 mg/ml ; 0.00000198 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.83
Solubility :	0.000428 mg/ml ; 0.00000148 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.36
Solubility :	0.0000126 mg/ml ; 0.0000000436 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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