tert-Butyl (1-(methoxy(methyl)amino)-1-oxopent-4-yn-2-yl)carbamate

Introduction

CAS No. :	1172623-95-8	MDL No. :	MFCD24470975
Formula :	C12H20N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NWNAEETYPITDNG-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	19364660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.65
TPSA :	67.87 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	6.43 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.91 mg/ml ; 0.00744 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	17.2 mg/ml ; 0.0673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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