2-(2-Aminoethyl)-1H-benzo[d]imidazol-4-ol

Introduction

CAS No. :	933697-27-9	MDL No. :	MFCD18807408
Formula :	C9H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHDGDZMBOVXTAD-UHFFFAOYSA-N
M.W :	177.20	Pubchem ID :	29921400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.6
TPSA :	74.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.18 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.12 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.291 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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