4-Butyl-1,1'-Biphenyl

Introduction

CAS No. :	37909-95-8	MDL No. :	MFCD00100665
Formula :	C16H18	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JZDZRFNMDCBTNS-UHFFFAOYSA-N
M.W :	210.31	Pubchem ID :	2775237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	71.27
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	6.01
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	5.83
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	4.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00126 mg/ml ; 0.00000601 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.79
Solubility :	0.000343 mg/ml ; 0.00000163 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.52
Solubility :	0.0000632 mg/ml ; 0.000000301 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.61

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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