tert-Butyl (tert-butoxycarbonyl)oxycarbamate

Introduction

CAS No. :	85006-25-3	MDL No. :	MFCD00034797
Formula :	C10H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGOSGCWATIJZHQ-UHFFFAOYSA-N
M.W :	233.26	Pubchem ID :	2728863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.49
TPSA :	73.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.08 mg/ml ; 0.00461 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0596 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	7.74 mg/ml ; 0.0332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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