Benzyl 3-oxopyrrolidine-1-carboxylate

Introduction

CAS No. :	130312-02-6	MDL No. :	MFCD03001711
Formula :	C12H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMHWEUQNJRXMCD-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	561203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.01
TPSA :	46.61 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.46 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.95 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.322 mg/ml ; 0.00147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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