(S)-tert-Butyl pyrrolidin-3-ylcarbamate

Introduction

CAS No. :	122536-76-9	MDL No. :	MFCD00143194
Formula :	C9H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQQJBEAXSOOCPG-ZETCQYMHSA-N
M.W :	186.25	Pubchem ID :	1514396
Synonyms :		Chemical Name :	(S)-tert-Butyl pyrrolidin-3-ylcarbamate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.49
TPSA :	50.36 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	12.5 mg/ml ; 0.0673 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	8.61 mg/ml ; 0.0462 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.21 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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