3-Chloro-1-(3,4-dichlorophenyl)-4-morpholino-1H-pyrrole-2,5-dione

Introduction

CAS No. :	415713-60-9	MDL No. :	MFCD00814248
Formula :	C14H11Cl3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWSUIZKGNWELRF-UHFFFAOYSA-N
M.W :	361.61	Pubchem ID :	1074953
Synonyms :		Chemical Name :	3-Chloro-1-(3,4-dichlorophenyl)-4-morpholino-1H-pyrrole-2,5-dione

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.84
TPSA :	49.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0288 mg/ml ; 0.0000797 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.8
Solubility :	0.0567 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00958 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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

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