2-(((4-Methoxy-3-methylpyridin-2-yl)methyl)sulfinyl)-6-(1H-pyrrol-1-yl)-1H-benzo[d]imidazole

Introduction

CAS No. :	172152-36-2	MDL No. :	MFCD00942538
Formula :	C19H18N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRRXCXABAPSOCP-UHFFFAOYSA-N
M.W :	366.44	Pubchem ID :	214351
Synonyms :	IY-81149;(R,S)-Ilaprazole;trade name Noltec.	Chemical Name :	2-(((4-Methoxy-3-methylpyridin-2-yl)methyl)sulfinyl)-6-(1H-pyrrol-1-yl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.16
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.57
TPSA :	92.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0589 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0506 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.84
Solubility :	0.0000525 mg/ml ; 0.000000143 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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