1-(o-Tolyl)ethanone

Introduction

CAS No. :	577-16-2	MDL No. :	MFCD00008734
Formula :	C9H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXWWHNCQZBVZPV-UHFFFAOYSA-N
M.W :	134.18	Pubchem ID :	11340
Synonyms :		Chemical Name :	1-(o-Tolyl)ethanone

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.6
TPSA :	17.07 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.687 mg/ml ; 0.00512 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	1.49 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.11 mg/ml ; 0.000818 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:	P210-P261-P271-P280-P302+P352-P304+P340-P312-P363-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H302-H227	Packing Group:	N/A
GHS Pictogram:

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