3-(8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole

Introduction

CAS No. :	145317-11-9	MDL No. :	MFCD04972010
Formula :	C26H25ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMBOYWXMTUUYGZ-UHFFFAOYSA-N
M.W :	460.96	Pubchem ID :	11539879
Synonyms :	BIM-X hydrochloride;Ro31-8425 hydrochloride;Ro 31-8425;BIM X;Bisindolylmaleimide X (hydrochloride);Bisindolylmaleimide X hydrochloride	Chemical Name :	3-(8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.89
TPSA :	82.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00547 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.0114 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.16
Solubility :	0.0000322 mg/ml ; 0.0000000698 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.22

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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