N,3,3-Trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine hydrochloride

Introduction

CAS No. :	158747-10-5	MDL No. :	MFCD08669807
Formula :	C12H24ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUTDEUGEHVLMEF-UHFFFAOYSA-N
M.W :	249.78	Pubchem ID :	16213653
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.28
TPSA :	30.49 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.307 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.39 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.374 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

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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