2-Methyl-1H-benzoimidazol-5-ylamine

Introduction

CAS No. :	29043-48-9	MDL No. :	MFCD00462859
Formula :	C8H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJYKXBDYOPPOCY-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	315500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.46
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.589 mg/ml ; 0.004 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.57 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.178 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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