2-Amino-4,5-dimethoxybenzamide

Introduction

CAS No. :	5004-88-6	MDL No. :	MFCD00034795
Formula :	C9H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLWBNRZPIQCPFT-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	10867236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.93
TPSA :	87.57 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.41 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.86 mg/ml ; 0.00948 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.54 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P310+P330-P302+P352-P333+P313-P363-P405-P501	UN#:	2811
Hazard Statements:	H301-H317	Packing Group:	Ⅲ
GHS Pictogram:

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