HOOCCH2CH2O-PEG7-CH2CH2COOH

Introduction

CAS No. :	1246189-43-4	MDL No. :	MFCD29917781
Formula :	C20H38O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRTAMFHIULAGCS-UHFFFAOYSA-N
M.W :	470.51	Pubchem ID :	118796285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	27
Num. H-bond acceptors :	12.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.48
TPSA :	148.44 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 :	No
Log Kp (skin permeation) :	-10.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.25
Log Po/w (XLOGP3) :	-1.96
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-2.19
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.26
Solubility :	855.0 mg/ml ; 1.82 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.63
Solubility :	109.0 mg/ml ; 0.232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0956 mg/ml ; 0.000203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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