17564-64-6|2-(Chloromethyl)isoindoline-1,3-dione

Introduction

CAS No. :	17564-64-6	MDL No. :	MFCD00005898
Formula :	C9H6ClNO2	Boiling Point :	-
Linear Structure Formula :	C6H4(C(O))2NCH2Cl	InChI Key :	JKGLRGGCGUQNEX-UHFFFAOYSA-N
M.W :	195.60	Pubchem ID :	87154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.52
TPSA :	37.38 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.394 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.505 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.16 mg/ml ; 0.000818 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H317-H319-H335-H412	Packing Group:	Ⅲ
GHS Pictogram:

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