1-(4-(3-Chloropropoxy)-3-methoxyphenyl)ethanone

Introduction

CAS No. :	58113-30-7	MDL No. :	MFCD05156572
Formula :	C12H15ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBBVSSYQKVBALO-UHFFFAOYSA-N
M.W :	242.70	Pubchem ID :	7314264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.03
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.425 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.368 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00885 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
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