Di(naphthalen-1-yl)phosphine oxide

Introduction

CAS No. :	13440-07-8	MDL No. :	MFCD30342487
Formula :	C20H15OP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUEBEOAQRWRUAK-UHFFFAOYSA-N
M.W :	302.31	Pubchem ID :	23110917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.17
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	4.34
Log Po/w (SILICOS-IT) :	6.61
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00122 mg/ml ; 0.00000405 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000813 mg/ml ; 0.00000269 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.27
Solubility :	0.00000162 mg/ml ; 0.0000000054 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.14

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

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