4-(5-(4-Methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)phenol trihydrochloride

Introduction

CAS No. :	23491-45-4	MDL No. :	MFCD00012679
Formula :	C25H27Cl3N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMNPLAKEGAEPJD-UHFFFAOYSA-N
M.W :	533.88	Pubchem ID :	31953
Synonyms :	bisBenzimide H 33258 trihydrochloride;H 33258 trihydrochloride;Hoechst 33378;H33378;HOE33378;Pibenzimol;NSC 322921;HOE 33258;Bisbenzimide;Hoechst 33258;Hoechst 33258 trihydrochloride	Chemical Name :	4-(5-(4-Methylpiperazin-1-yl)-1H,1'H-[2,5'-bibenzo[d]imidazol]-2'-yl)phenol trihydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	155.8
TPSA :	84.07 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 :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.36
Log Po/w (WLOGP) :	5.88
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.47
Solubility :	0.0000182 mg/ml ; 0.0000000342 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.92
Solubility :	0.00000647 mg/ml ; 0.0000000121 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.95
Solubility :	0.00000595 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.15

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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