9,9-Bis(methoxymethyl)-9H-fluorene

Introduction

CAS No. :	182121-12-6	MDL No. :	MFCD19441380
Formula :	C17H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWINORFLMHROGF-UHFFFAOYSA-N
M.W :	254.32	Pubchem ID :	11054211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.17
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0731 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.2 mg/ml ; 0.000787 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.24
Solubility :	0.000145 mg/ml ; 0.00000057 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

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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