1478-53-1 Difluoromethylphosphonicaciddiethylester

Introduction

CAS No. :	1478-53-1	MDL No. :	MFCD00192023
Formula :	C5H11F2O3P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VVFGLBKYBBUTRO-UHFFFAOYSA-N
M.W :	188.11	Pubchem ID :	2758305
Synonyms :		Chemical Name :	Difluoromethylphosphonicaciddiethylester

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.08
TPSA :	45.34 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	7.37 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.69 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	5.04 mg/ml ; 0.0268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	1760
Hazard Statements:	H302-H312-H332-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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