Methyl 6-amino-1H-benzo[d]imidazole-4-carboxylate

Introduction

CAS No. :	1422205-93-3	MDL No. :	MFCD28523171
Formula :	C9H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXYQMISKWTUVMQ-UHFFFAOYSA-N
M.W :	191.19	Pubchem ID :	84663096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	51.78
TPSA :	81.0 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.14 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	2.21 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.447 mg/ml ; 0.00234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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