3-Amino-1-phenylpyrrolidin-2-one

Introduction

CAS No. :	1904-00-3	MDL No. :	MFCD14689622
Formula :	C10H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLKQZOVQZNETMH-UHFFFAOYSA-N
M.W :	176.22	Pubchem ID :	3048221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.99
TPSA :	46.33 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.99 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	14.5 mg/ml ; 0.0823 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.28 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3259
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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