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

Introduction

CAS No. :	174350-05-1	MDL No. :	MFCD11053400
Formula :	C17H24F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOAHGIPRRKDVQY-UHFFFAOYSA-N
M.W :	282.37	Pubchem ID :	19103501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.97
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	6.33
Log Po/w (WLOGP) :	6.28
Log Po/w (MLOGP) :	5.0
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	5.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.000956 mg/ml ; 0.00000338 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.31
Solubility :	0.000137 mg/ml ; 0.000000486 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000366 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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