95-23-8 5-Amino-1,3-dihydro-2H-benzimidazol-2-one

Introduction

CAS No. :	95-23-8	MDL No. :	MFCD00053555
Formula :	C7H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCXSVFBDMPSKPT-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	66765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.32
TPSA :	74.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.36 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	3.96 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.542 mg/ml ; 0.00363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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