65853-65-8 2-Chlorobenzyl (2,5-dioxopyrrolidin-1-yl) carbonate

Introduction

CAS No. :	65853-65-8	MDL No. :	MFCD00010743
Formula :	C12H10ClNO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LVZHXYXNMHCBKC-UHFFFAOYSA-N
M.W :	283.66	Pubchem ID :	580665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.31
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.694 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.35 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.243 mg/ml ; 0.000857 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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