1-Butoxy-2,3-difluorobenzene

Introduction

CAS No. :	136239-66-2	MDL No. :	MFCD07368738
Formula :	C10H12F2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYDIPEHDSUNHPA-UHFFFAOYSA-N
M.W :	186.20	Pubchem ID :	2782939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.27
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.124 mg/ml ; 0.000667 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.115 mg/ml ; 0.000615 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.00935 mg/ml ; 0.0000502 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine