2-Chloro-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-oxide

Introduction

CAS No. :	4090-55-5	MDL No. :	MFCD03425416
Formula :	C5H10ClO3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZMUCIBBVMLEKC-UHFFFAOYSA-N
M.W :	184.56	Pubchem ID :	77716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.4
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.26 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.14 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	4.75 mg/ml ; 0.0258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363	UN#:	1759
Hazard Statements:	H302-H314-H335	Packing Group:	Ⅲ
GHS Pictogram:

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