1'-Acetonaphthone

Introduction

CAS No. :	941-98-0	MDL No. :	MFCD00004013
Formula :	C12H10O	Boiling Point :	-
Linear Structure Formula :	(C10H7)C(O)CH3	InChI Key :	QQLIGMASAVJVON-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	13663
Synonyms :		Chemical Name :	1'-Acetonaphthone

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.14
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.107 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.226 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00673 mg/ml ; 0.0000395 mol/l
Class :	Moderately 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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