6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

Introduction

CAS No. :	17659-49-3	MDL No. :
Formula :	C17H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTQYWNWRJNXDEG-UHFFFAOYSA-N
M.W :	305.37	Pubchem ID :	2198
Synonyms :	6-hydroxy Hyoscyamine;7β-Hydroxyhyoscyamine;Raceanisodamine	Chemical Name :	6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.67
TPSA :	70.0 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	2.18 mg/ml ; 0.00713 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	3.73 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	2.33 mg/ml ; 0.00764 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.65

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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