1-Butoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)benzene

Introduction

CAS No. :	208709-55-1	MDL No. :	MFCD20489249
Formula :	C19H28F2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KYNDSYARZOJNCG-UHFFFAOYSA-N
M.W :	310.42	Pubchem ID :	22184028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.58
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.41
Log Po/w (XLOGP3) :	7.21
Log Po/w (WLOGP) :	7.06
Log Po/w (MLOGP) :	5.46
Log Po/w (SILICOS-IT) :	6.42
Consensus Log Po/w :	6.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000279 mg/ml ; 0.000000898 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.23
Solubility :	0.0000184 mg/ml ; 0.0000000593 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000641 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

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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