2571-39-3 (3,4-Dimethylphenyl)(phenyl)methanone

Introduction

CAS No. :	2571-39-3	MDL No. :	MFCD00008525
Formula :	C15H14O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JENOLWCGNVWTJN-UHFFFAOYSA-N
M.W :	210.27	Pubchem ID :	75730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.25
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0211 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0256 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.000477 mg/ml ; 0.00000227 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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