(1R,5R,6S)-rel-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one

Introduction

CAS No. :	5932-53-6	MDL No. :	MFCD00135648
Formula :	C8H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	155.19	Pubchem ID :	-
Synonyms :		Chemical Name :	(1R,5R,6S)-rel-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.51
TPSA :	40.54 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	-0.6
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	61.9 mg/ml ; 0.399 mol/l
Class :	Very soluble
Log S (Ali) :	0.26
Solubility :	283.0 mg/ml ; 1.83 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	110.0 mg/ml ; 0.708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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

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