2-((6-Chloropyridazin-3-yl)methyl)isoindoline-1,3-dione

Introduction

CAS No. :	948996-03-0	MDL No. :	MFCD14706915
Formula :	C13H8ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USJYLXOIXHYZKF-UHFFFAOYSA-N
M.W :	273.67	Pubchem ID :	56965780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.81
TPSA :	63.16 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.549 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.59 mg/ml ; 0.00579 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00382 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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