rel-(1R,5R)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate

Introduction

CAS No. :	40796-97-2	MDL No. :	MFCD00865533
Formula :	C15H17Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNJNPLVXBISNSX-PBWFPOADSA-N
M.W :	314.21	Pubchem ID :	671690
Synonyms :	MDL 72222	Chemical Name :	rel-(1R,5R)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.97
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0103 mg/ml ; 0.0000329 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.00843 mg/ml ; 0.0000268 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0168 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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