4-Pentylcyclohexanone

Introduction

CAS No. :	61203-83-6	MDL No. :	MFCD00059581
Formula :	C11H20O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKLNPJDLSPMJMQ-UHFFFAOYSA-N
M.W :	168.28	Pubchem ID :	566097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.08
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.313 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0692 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.105 mg/ml ; 0.000624 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312-P210	UN#:	3082
Hazard Statements:	H302-H361-H372-H410-H227	Packing Group:	Ⅲ
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