1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22,25,28-nonaoxa-4-azahentriacontan-31-oic acid

Introduction

CAS No. :	756526-02-0	MDL No. :	MFCD11041143
Formula :	C34H49NO12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYXGUCLTEWCVRY-UHFFFAOYSA-N
M.W :	663.75	Pubchem ID :	51340975
Synonyms :		Chemical Name :	1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22,25,28-nonaoxa-4-azahentriacontan-31-oic acid

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.59
Num. rotatable bonds :	31
Num. H-bond acceptors :	12.0
Num. H-bond donors :	2.0
Molar Refractivity :	170.76
TPSA :	149.47 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.52
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	5.8
Consensus Log Po/w :	3.24

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.715 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0501 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.29
Solubility :	0.000000337 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.8

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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