N-(4-Amino-5-methoxy-2-methylphenyl)benzamide

Introduction

CAS No. :	99-21-8	MDL No. :	MFCD00064435
Formula :	C15H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VENDXQNWODZJGB-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	66830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.52
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.181 mg/ml ; 0.000707 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.101 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00216 mg/ml ; 0.00000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

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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