Tetraisopropyl methylenebis(phosphonate)

Introduction

CAS No. :	1660-95-3	MDL No. :	MFCD00015021
Formula :	C13H30O6P2	Boiling Point :	-
Linear Structure Formula :	((CH3)2CHO)2P(O)CH2P(O)(OCH(CH3)2)2	InChI Key :	ODTQUKVFOLFLIQ-UHFFFAOYSA-N
M.W :	344.32	Pubchem ID :	74266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.27
TPSA :	90.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.89 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0967 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.995 mg/ml ; 0.00289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	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