Fmoc-NH-PEG10-CH2CH2COOH

Introduction

CAS No. :	2101563-45-3	MDL No. :	MFCD28122954
Formula :	C38H57NO14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAILXQLIMFAMGQ-UHFFFAOYSA-N
M.W :	751.86	Pubchem ID :	77078158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	53
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.63
Num. rotatable bonds :	37
Num. H-bond acceptors :	14.0
Num. H-bond donors :	2.0
Molar Refractivity :	192.16
TPSA :	167.93 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) :	-10.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.4
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	6.64
Consensus Log Po/w :	3.38

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.93 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0476 mg/ml ; 0.0000633 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.26
Solubility :	0.0000000411 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.4

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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