(S)-tert-Butyl (pyrrolidin-2-ylmethyl)carbamate hydrochloride

Introduction

CAS No. :	1070968-08-9	MDL No. :	MFCD11101393
Formula :	C10H21ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXIPBKSPZRMDNE-QRPNPIFTSA-N
M.W :	236.74	Pubchem ID :	44828652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.27
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.7 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.701 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.6 mg/ml ; 0.00675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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