Diundecyl phthalate

Introduction

CAS No. :	3648-20-2	MDL No. :	MFCD00043729
Formula :	C30H50O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQVHEQUEHCEAKS-UHFFFAOYSA-N
M.W :	474.72	Pubchem ID :	19283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	24
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	145.14
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.92
Log Po/w (XLOGP3) :	10.13
Log Po/w (WLOGP) :	9.06
Log Po/w (MLOGP) :	6.44
Log Po/w (SILICOS-IT) :	9.89
Consensus Log Po/w :	8.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.71
Solubility :	0.00000922 mg/ml ; 0.0000000194 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.17
Solubility :	0.0000000032 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.49
Solubility :	0.0000000152 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.14

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P391-P501-P201-P264-P280-P301+P330+P331-P312	UN#:	3082
Hazard Statements:	H302-H361-H372-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