1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22-heptaoxa-4-azatetracosan-24-oic acid

Introduction

CAS No. :	437655-96-4	MDL No. :	MFCD26142983
Formula :	C29H39NO10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HANLHKUCDRJGKX-UHFFFAOYSA-N
M.W :	561.62	Pubchem ID :	57884363
Synonyms :		Chemical Name :	1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22-heptaoxa-4-azatetracosan-24-oic acid

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	24
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	144.56
TPSA :	131.01 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) :	-8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.11
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	2.82

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.472 mg/ml ; 0.000841 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0408 mg/ml ; 0.0000726 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000663 mg/ml ; 0.0000000118 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.03

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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