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1067-74-9|Methyl 2-(diethoxyphosphoryl)acetate

1067-74-9|Methyl 2-(diethoxyphosphoryl)acetate

CAS No. :1067-74-9MDL No. :MFCD00009081Formula :C7H15O5PBoiling Point :No data availableLinear Structure Formula :P(OCH2

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CAS No. :1067-74-9 Brand :Qitai
Formula :C7H15O5P M.W :210.16

Introduction

CAS No. :1067-74-9 MDL No. :MFCD00009081
Formula : C7H15O5P Boiling Point : No data available
Linear Structure Formula :P(OCH2CH3)2(O)CH2COOCH3 InChI Key :CTSAXXHOGZNKJR-UHFFFAOYSA-N
M.W : 210.16 Pubchem ID :66113
Synonyms :
Chemical Name :Methyl 2-(diethoxyphosphoryl)acetate

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.88
TPSA : 71.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.76
Solubility : 36.3 mg/ml ; 0.173 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 13.6 mg/ml ; 0.0645 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 7.44 mg/ml ; 0.0354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.71
Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

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