5-Amino-2-methoxybenzamide

Introduction

CAS No. :	22961-58-6	MDL No. :	MFCD11505326
Formula :	C8H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMOGARYRWMUPAE-UHFFFAOYSA-N
M.W :	166.18	Pubchem ID :	21403385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.43
TPSA :	78.34 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	17.3 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	17.1 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.97 mg/ml ; 0.0179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P333+P313-P363-P501	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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