tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate hydrochloride

Introduction

CAS No. :	1023301-88-3	MDL No. :	MFCD13185055
Formula :	C14H27ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRHPGRDEEKJUJD-UHFFFAOYSA-N
M.W :	290.83	Pubchem ID :	66570708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.13
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.251 mg/ml ; 0.000862 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.236 mg/ml ; 0.000811 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.639 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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