4-Chloro-1-(4-chlorophenyl)butan-1-one

Introduction

CAS No. :	40877-09-6	MDL No. :	MFCD00018993
Formula :	C10H10Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKCHLVFIVJBCKE-UHFFFAOYSA-N
M.W :	217.09	Pubchem ID :	2723781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.06
TPSA :	17.07 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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.128 mg/ml ; 0.00059 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.155 mg/ml ; 0.000712 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00345 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-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