72804-96-7 O-Diphenylphosphinylhydroxylamine

Introduction

CAS No. :	72804-96-7	MDL No. :	MFCD12755701
Formula :	C12H12NO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJECIYLGISUNRO-UHFFFAOYSA-N
M.W :	233.20	Pubchem ID :	10955453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.61
TPSA :	62.13 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.39 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.44 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0111 mg/ml ; 0.0000478 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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