3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

Introduction

CAS No. :	133052-90-1	MDL No. :	MFCD00236428
Formula :	C25H24N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMGUOJYZJKLOLH-UHFFFAOYSA-N
M.W :	412.48	Pubchem ID :	2396
Synonyms :	Go 6850;GF109203X;GO6850. BIMI.;bisindolylmaleimide;Gö 6850;BIM I	Chemical Name :	3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.17
TPSA :	70.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.017 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0237 mg/ml ; 0.0000574 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.01
Solubility :	0.00000407 mg/ml ; 0.0000000099 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H351	Packing Group:	N/A
GHS Pictogram:

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