Cyclohexylbenzene

Introduction

CAS No. :	827-52-1	MDL No. :	MFCD00001451
Formula :	C12H16	Boiling Point :	No data available
Linear Structure Formula :	C5H9C6H5CH2	InChI Key :	IGARGHRYKHJQSM-UHFFFAOYSA-N
M.W :	160.26	Pubchem ID :	13229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.33
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	4.65
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.94

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.00969 mg/ml ; 0.0000605 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.0038 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0242 mg/ml ; 0.000151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	9
Precautionary Statements:	P301+P310-P331-P403-P501	UN#:	3082
Hazard Statements:	H304-H410	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