(5-Amino-1-(2-methyl-1H-benzo[d]imidazol-6-yl)-1H-pyrazol-4-yl)(1H-indol-2-yl)methanone

Introduction

CAS No. :	1265229-25-1	MDL No. :	MFCD28502053
Formula :	C20H16N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEMNJULZEQTDJY-UHFFFAOYSA-N
M.W :	356.38	Pubchem ID :	66555680
Synonyms :	Debio 1347;CH5183284;FF284	Chemical Name :	(5-Amino-1-(2-methyl-1H-benzo[d]imidazol-6-yl)-1H-pyrazol-4-yl)(1H-indol-2-yl)methanone

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	104.32
TPSA :	105.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00435 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000606 mg/ml ; 0.0000017 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.0000596 mg/ml ; 0.000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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