2-Oxaspiro[3.3]heptan-6-amine hydrochloride

Introduction

CAS No. :	1523618-04-3	MDL No. :	MFCD22415297
Formula :	C6H12ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IHSRDAQLBHZRBC-UHFFFAOYSA-N
M.W :	149.62	Pubchem ID :	71303895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.23
TPSA :	35.25 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	14.7 mg/ml ; 0.0984 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	30.8 mg/ml ; 0.206 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	35.8 mg/ml ; 0.239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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