(R)-N-(1,3-Dimethyl-6-(2-methylpiperazin-1-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methoxy

Introduction

CAS No. :	1910124-24-1	MDL No. :	MFCD30489734
Formula :	C22H27N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQWDVNSBYDXPIO-CQSZACIVSA-N
M.W :	409.48	Pubchem ID :	121232405
Synonyms :		Chemical Name :	(R)-N-(1,3-Dimethyl-6-(2-methylpiperazin-1-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methoxybenzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.59
TPSA :	80.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.145 mg/ml ; 0.000353 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.466 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00287 mg/ml ; 0.000007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

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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