3',4'-Dimethylacetophenone

Introduction

CAS No. :	3637-01-2	MDL No. :	MFCD00008743
Formula :	C10H12O	Boiling Point :	-
Linear Structure Formula :	(CH3)2C6H3COCH3	InChI Key :	WPRAXAOJIODQJR-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	77193
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.57
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.481 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	0.929 mg/ml ; 0.00627 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0483 mg/ml ; 0.000326 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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