1-Fluoro-2-methoxy-4-vinylbenzene

Introduction

CAS No. :	633335-94-1	MDL No. :	MFCD18825260
Formula :	C9H9FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZLOHPHZZUACPX-UHFFFAOYSA-N
M.W :	152.17	Pubchem ID :	23070147
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.98
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.118 mg/ml ; 0.000778 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.113 mg/ml ; 0.000745 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.089 mg/ml ; 0.000585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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