3-Methoxybenzamide

Introduction

CAS No. :	5813-86-5	MDL No. :	MFCD00007986
Formula :	C8H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKPLPDIMEREJJF-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	98487
Synonyms :	3-MBA;m-Methoxybenzamide;NSC 209527;NSC 28589;meta-Methoxybenzamide;m-Anisamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.03
TPSA :	52.32 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.94 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.44 mg/ml ; 0.0294 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.21 mg/ml ; 0.008 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

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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