114636-37-2 (S)-tert-Butyl 3-acetamidopyrrolidine-1-carboxylate

Introduction

CAS No. :	114636-37-2	MDL No. :	MFCD08704350
Formula :	C11H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLFZPSKIMUPQSR-VIFPVBQESA-N
M.W :	228.29	Pubchem ID :	14041208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.4
TPSA :	58.64 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	11.0 mg/ml ; 0.0483 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	8.56 mg/ml ; 0.0375 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	9.3 mg/ml ; 0.0407 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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