1193-54-0 3,4-Dichloro-1H-pyrrole-2,5-dione

Introduction

CAS No. :	1193-54-0	MDL No. :	MFCD01716135
Formula :	C4HCl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVBAKSQRUXXHCK-UHFFFAOYSA-N
M.W :	165.96	Pubchem ID :	14513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.46
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	5.49 mg/ml ; 0.0331 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.93 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.61 mg/ml ; 0.00971 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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