Dicyclohexylamine 2,2-dimethyl-4-oxo-3,8,11-trioxa-5-azatridecan-13-oate

Introduction

CAS No. :	560088-79-1	MDL No. :	MFCD06796877
Formula :	C23H44N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWUXEYKTUQROOO-UHFFFAOYSA-N
M.W :	444.61	Pubchem ID :	2755939
Synonyms :		Chemical Name :	Dicyclohexylamine 2,2-dimethyl-4-oxo-3,8,11-trioxa-5-azatridecan-13-oate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	121.82
TPSA :	106.12 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 :	No
Log Kp (skin permeation) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.46
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	2.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	1.11 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.28 mg/ml ; 0.000629 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	8.61 mg/ml ; 0.0194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.08

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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