2,6-Bis(1-methyl-1H-benzo[d]imidazol-2-yl)pyridin-4-ol

Introduction

CAS No. :	533928-74-4	MDL No. :	MFCD23135301
Formula :	C21H17N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEOBATHMTGFVOA-UHFFFAOYSA-N
M.W :	355.39	Pubchem ID :	70700398
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.24
TPSA :	68.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0137 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.04
Solubility :	0.0327 mg/ml ; 0.0000921 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000909 mg/ml ; 0.000000256 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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