1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19-hexaoxa-4-azadocosan-22-oic acid

Introduction

CAS No. :	882847-32-7	MDL No. :	MFCD06656473
Formula :	C28H37NO9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWQTXZPTZPOEEB-UHFFFAOYSA-N
M.W :	531.59	Pubchem ID :	2756187
Synonyms :		Chemical Name :	1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19-hexaoxa-4-azadocosan-22-oic acid

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	22
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	138.67
TPSA :	121.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.79
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.459 mg/ml ; 0.000863 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0535 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000805 mg/ml ; 0.0000000151 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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