Ethyl phenylphosphinate

Introduction

CAS No. :	2511-09-3	MDL No. :	MFCD11505905
Formula :	C8H11O2P	Boiling Point :	-
Linear Structure Formula :	C6H5P(O)(H)OC2H5	InChI Key :	YJSXLGKPMXKZJR-UHFFFAOYSA-N
M.W :	170.15	Pubchem ID :	6328020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.83
TPSA :	49.77 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.96 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.8 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.195 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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