tert-Butyl 3-(2-nitrophenoxy)pyrrolidine-1-carboxylate

Introduction

CAS No. :	917909-59-2	MDL No. :	MFCD19689671
Formula :	C15H20N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMTLDQWOGUSHKN-UHFFFAOYSA-N
M.W :	308.33	Pubchem ID :	57345850
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.62
TPSA :	84.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.147 mg/ml ; 0.000477 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.018 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.743 mg/ml ; 0.00241 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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