1889-58-3 O,O-Diethyl S-phenyl phosphorothioate

Introduction

CAS No. :	1889-58-3	MDL No. :	MFCD28010185
Formula :	C10H15O3PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFWPLRWWFQJJOL-UHFFFAOYSA-N
M.W :	246.26	Pubchem ID :	573125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.42
TPSA :	70.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.846 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.243 mg/ml ; 0.000986 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0624 mg/ml ; 0.000254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P272-P273-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P333+P313-P391-P501	UN#:	3082
Hazard Statements:	H302+H312+H332-H317-H410-H360	Packing Group:	Ⅲ
GHS Pictogram:

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