2-(1,3-Dioxoisoindolin-2-yl)acetyl chloride

Introduction

CAS No. :	6780-38-7	MDL No. :	MFCD00192872
Formula :	C10H6ClNO3	Boiling Point :	-
Linear Structure Formula :	C6H4(C2O2NCH2C(O)Cl)	InChI Key :	RHZBRCQIKQUQHQ-UHFFFAOYSA-N
M.W :	223.61	Pubchem ID :	81242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.52
TPSA :	54.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.587 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.494 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.204 mg/ml ; 0.000914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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