N-((5,6-Dichloro-1H-benzo[d]imidazol-2-yl)methyl)-9-(1-methyl-1H-pyrazol-4-yl)-2-morpholino-9H-purin

Introduction

CAS No. :	2387704-62-1	MDL No. :	MFCD32263441
Formula :	C21H20Cl2N10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSELUFUYNUNZKD-UHFFFAOYSA-N
M.W :	499.36	Pubchem ID :	139600338
Synonyms :		Chemical Name :	N-((5,6-Dichloro-1H-benzo[d]imidazol-2-yl)methyl)-9-(1-methyl-1H-pyrazol-4-yl)-2-morpholino-9H-purin-6-amine

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	132.9
TPSA :	114.6 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00703 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00735 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.99
Solubility :	0.0000516 mg/ml ; 0.000000103 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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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