3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid

Introduction

CAS No. :	165454-06-8	MDL No. :	MFCD23379879
Formula :	C14H19NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWUWSVXMAZFFNT-UHFFFAOYSA-N
M.W :	297.30	Pubchem ID :	10935367
Synonyms :		Chemical Name :	3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.47
TPSA :	94.09 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	8.02 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	1.51 mg/ml ; 0.00507 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.115 mg/ml ; 0.000387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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