(4-Chlorophenyl)(dimethoxyphosphoryl)methyl dimethyl phosphate

Introduction

CAS No. :	76541-72-5	MDL No. :	MFCD00864813
Formula :	C11H17ClO7P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQHUQHAPWMNBLP-UHFFFAOYSA-N
M.W :	358.65	Pubchem ID :	60910
Synonyms :	Sr 202	Chemical Name :	(4-Chlorophenyl)(dimethoxyphosphoryl)methyl dimethyl phosphate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.4
TPSA :	99.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.46 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.703 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.179 mg/ml ; 0.000498 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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