2609-49-6 Diethyl 4-nitrobenzylphosphonate

Introduction

CAS No. :	2609-49-6	MDL No. :	MFCD00047747
Formula :	C11H16NO5P	Boiling Point :	-
Linear Structure Formula :	O2NC6H4CH2P(O)(OC2H5)2g	InChI Key :	FORMFFDDQMCTCT-UHFFFAOYSA-N
M.W :	273.22	Pubchem ID :	256065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.29
TPSA :	91.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.43 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.242 mg/ml ; 0.000885 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.148 mg/ml ; 0.000543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.24

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