1246277-44-0 (S)-N-(Pyrrolidin-3-yl)acetamide hydrochloride

Introduction

CAS No. :	1246277-44-0	MDL No. :	MFCD16619500
Formula :	C6H13ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVIYDYVCYFKVCW-RGMNGODLSA-N
M.W :	164.63	Pubchem ID :	66570661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.53
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	26.2 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	48.7 mg/ml ; 0.296 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	11.4 mg/ml ; 0.0695 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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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