3-Phenyl-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	16618-72-7	MDL No. :	MFCD00037722
Formula :	C15H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIUOTMYWHGODQX-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	98146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.98
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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0541 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.148 mg/ml ; 0.000712 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.000814 mg/ml ; 0.00000391 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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