(1S,3S,4R)-Methyl 2-((R)-1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

Introduction

CAS No. :	130194-96-6	MDL No. :	MFCD28404584
Formula :	C16H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWUWUKQPSOGOPL-BEAPCOKYSA-N
M.W :	257.33	Pubchem ID :	11780161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.07
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.185 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.237 mg/ml ; 0.000921 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.458 mg/ml ; 0.00178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.66

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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