Di-tert-butyl (azanediylbis(ethane-2,1-diyl))dicarbamate

Introduction

CAS No. :	117499-16-8	MDL No. :	MFCD11226825
Formula :	C14H29N3O4	Boiling Point :	-
Linear Structure Formula :	NH(CH2CH2NH)2(CO2C4H9)2	InChI Key :	KNORWRWRHNHJAV-UHFFFAOYSA-N
M.W :	303.40	Pubchem ID :	15157893
Synonyms :		Chemical Name :	Di-tert-butyl (azanediylbis(ethane-2,1-diyl))dicarbamate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	81.24
TPSA :	88.69 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	6.27 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (Ali) :	-2.66
Solubility :	0.665 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.11 mg/ml ; 0.000362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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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