N-(o-Tolyl)acetamide

Introduction

CAS No. :	120-66-1	MDL No. :	MFCD00014961
Formula :	C9H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	149.19	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.72
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.0 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	13.5 mg/ml ; 0.0903 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.105 mg/ml ; 0.000705 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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