380894-77-9|Diethyl ((5-(3-fluorophenyl)pyridin-2-yl)methyl)phosphonate

Introduction

CAS No. :	380894-77-9	MDL No. :	MFCD22376876
Formula :	C16H19FNO3P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CPOPYWOLIYKTLP-UHFFFAOYSA-N
M.W :	323.30	Pubchem ID :	16743266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.31
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.66
TPSA :	58.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.57
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) :	-3.29
Solubility :	0.165 mg/ml ; 0.000511 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.18 mg/ml ; 0.000557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000167 mg/ml ; 0.000000518 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.46

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

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