3-Amino-2-hydroxy-N,N-dimethylbenzamide

Introduction

CAS No. :	464913-11-9	MDL No. :	MFCD13191893
Formula :	C9H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLLMILLTHUWJHA-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	16098483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.77
TPSA :	66.56 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	17.4 mg/ml ; 0.0965 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	36.0 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	5.42 mg/ml ; 0.0301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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