rel-Methyl (3R,4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate

Introduction

CAS No. :	473914-76-0	MDL No. :	MFCD16660382
Formula :	C14H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	233.31	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.04
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.514 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.859 mg/ml ; 0.00368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.129 mg/ml ; 0.000553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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