Di-tert-butyl hydrogen phosphate

Introduction

CAS No. :	33494-81-4	MDL No. :	MFCD08443810
Formula :	C8H19O4P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEWZQCDRZRYAEB-UHFFFAOYSA-N
M.W :	210.21	Pubchem ID :	429756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.64
TPSA :	65.57 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	7.0 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.56 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	12.3 mg/ml ; 0.0587 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:	8
Precautionary Statements:	P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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