Methyl 2-(triphenylphosphoranylidene)acetate

Introduction

CAS No. :	2605-67-6	MDL No. :	MFCD00008455
Formula :	C21H19O2P	Boiling Point :	-
Linear Structure Formula :	HC(P(C6H5)3)C(O)OCH3	InChI Key :	NTNUDYROPUKXNA-UHFFFAOYSA-N
M.W :	334.35	Pubchem ID :	17453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.17
TPSA :	36.11 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	5.19
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00757 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.0122 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.64
Solubility :	0.00000771 mg/ml ; 0.0000000231 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.05

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	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