2,2-Dimethyl-4-oxo-3,8,11,14,17,20-hexaoxa-5-azatricosan-23-oic acid

Introduction

CAS No. :	1347750-78-0	MDL No. :	MFCD24539478
Formula :	C18H35NO9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVYBVZICXVYKRD-UHFFFAOYSA-N
M.W :	409.47	Pubchem ID :	77078438
Synonyms :		Chemical Name :	2,2-Dimethyl-4-oxo-3,8,11,14,17,20-hexaoxa-5-azatricosan-23-oic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	21
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.35
TPSA :	121.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.23
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	65.3 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	6.69 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0857 mg/ml ; 0.000209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

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

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