Benzyl (1-benzyl-2,5-dioxopyrrolidin-3-yl)carbamate

Introduction

CAS No. :	1219424-59-5	MDL No. :	MFCD12965073
Formula :	C19H18N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DRPFKGKSRKPPCG-UHFFFAOYSA-N
M.W :	338.36	Pubchem ID :	23251632
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.31
TPSA :	75.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.282 mg/ml ; 0.000835 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.216 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00127 mg/ml ; 0.00000376 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

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

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