tert-Butyl 3-((isopropylamino)methyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	1303967-33-0	MDL No. :	MFCD11520637
Formula :	C13H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGWZXFPNZRIDFK-UHFFFAOYSA-N
M.W :	242.36	Pubchem ID :	53346622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.82
TPSA :	41.57 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.82 mg/ml ; 0.0075 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.05 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.27 mg/ml ; 0.00524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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