4-Amino-1-benzylpyrrolidin-2-one dihydrochloride

Introduction

CAS No. :	2044703-04-8	MDL No. :	MFCD30536246
Formula :	C11H16Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDLMCJLUPOMUSD-UHFFFAOYSA-N
M.W :	263.16	Pubchem ID :	123134789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.17
TPSA :	46.33 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.58 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.53 mg/ml ; 0.0058 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.743 mg/ml ; 0.00282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.86

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

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