1-(9H-Fluoren-9-yl)-3-oxo-2,7,10-trioxa-4-azatridecan-13-oic acid

Introduction

CAS No. :	872679-70-4	MDL No. :	MFCD08064306
Formula :	C22H25NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWHLFJJLRVOHTM-UHFFFAOYSA-N
M.W :	399.44	Pubchem ID :	51340973
Synonyms :		Chemical Name :	1-(9H-Fluoren-9-yl)-3-oxo-2,7,10-trioxa-4-azatridecan-13-oic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.57
TPSA :	94.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.259 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0536 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.000197 mg/ml ; 0.000000493 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.11

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