Diethyl 2-fluoro-2-methylmalonate

Introduction

CAS No. :	16519-02-1	MDL No. :	MFCD03844748
Formula :	C8H13FO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QMSICYQQZWUMHX-UHFFFAOYSA-N
M.W :	192.19	Pubchem ID :	13061046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.23
TPSA :	52.6 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.76 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	1.07 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.28 mg/ml ; 0.0275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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