35948-25-5 6H-Dibenzo[c,e][1,2]oxaphosphinine 6-oxide

Introduction

CAS No. :	35948-25-5	MDL No. :	MFCD00040561
Formula :	C12H9O2P	Boiling Point :	-
Linear Structure Formula :	(C6H4)2OP(O)H	InChI Key :	DWSWCPPGLRSPIT-UHFFFAOYSA-N
M.W :	216.17	Pubchem ID :	6328250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.14
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0986 mg/ml ; 0.000456 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.143 mg/ml ; 0.00066 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.0046 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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