3,4-Dibromo-1-trityl-1H-pyrrole-2,5-dione

Introduction

CAS No. :	160989-35-5	MDL No. :	MFCD07782026
Formula :	C23H15Br2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGDKRGOBBHAODC-UHFFFAOYSA-N
M.W :	497.18	Pubchem ID :	45036901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.04
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.86
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	5.96
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	4.23
Log Po/w (SILICOS-IT) :	5.44
Consensus Log Po/w :	4.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.89
Solubility :	0.0000642 mg/ml ; 0.000000129 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.52
Solubility :	0.00015 mg/ml ; 0.000000301 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.2
Solubility :	0.000000313 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

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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