1-(tert-Butoxycarbonyl)-1,4-diazepane-5-carboxylic acid

Introduction

CAS No. :	1214824-64-2	MDL No. :	MFCD09752214
Formula :	C11H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	244.29	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.89
TPSA :	78.87 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	-1.84
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-2.0
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.07
Solubility :	286.0 mg/ml ; 1.17 mol/l
Class :	Highly soluble
Log S (Ali) :	0.7
Solubility :	1230.0 mg/ml ; 5.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	48.1 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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