1-(4-(tert-Butyl)phenyl)-4-chlorobutan-1-one

Introduction

CAS No. :	43076-61-5	MDL No. :	MFCD00018996
Formula :	C14H19ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLKSQLJFGCDUOX-UHFFFAOYSA-N
M.W :	238.75	Pubchem ID :	2723694
Synonyms :		Chemical Name :	1-(4-(tert-Butyl)phenyl)-4-chlorobutan-1-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.32
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0309 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0142 mg/ml ; 0.0000594 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.000966 mg/ml ; 0.00000405 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	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