1-Methyl-2,3-dihydro-[1,1'-biphenyl]-4(1H)-one

Introduction

CAS No. :	17429-36-6	MDL No. :	MFCD00087385
Formula :	C13H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTASQMWLMVNJSS-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	317675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.75
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.16 mg/ml ; 0.000858 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.23 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0257 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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