2-(1H-Benzo[d]imidazol-2-yl)acetic acid

Introduction

CAS No. :	13570-08-6	MDL No. :	MFCD01102656
Formula :	C9H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFTPLFVZKMIYAP-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	26117
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.64
TPSA :	65.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.79 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.54 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.363 mg/ml ; 0.00206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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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