Ro 31-8220 mesylate

Introduction

CAS No. :	138489-18-6	MDL No. :	MFCD03788207
Formula :	C26H27N5O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	553.65	Pubchem ID :	-
Synonyms :	Ro 31-8220 methanesulfonate;Bisindolylmaleimide IX mesylate;Ro 31-8220;BIM IX;Bisindolylmaleimide IX (mesylate);Bisindolylmaleimide IX

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	155.71
TPSA :	193.95 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0187 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.78
Solubility :	0.000913 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.26
Solubility :	0.0000306 mg/ml ; 0.0000000552 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.05

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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