tert-Butyl ((3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl)carbamate

Introduction

CAS No. :	1070295-74-7	MDL No. :	MFCD08704538
Formula :	C10H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	216.28	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	60.46
TPSA :	70.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	27.1 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	16.5 mg/ml ; 0.0765 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	9.27 mg/ml ; 0.0429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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