Naphthalen-2-yl diphenyl phosphate

Introduction

CAS No. :	18872-49-6	MDL No. :	MFCD22380593
Formula :	C22H17O4P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JSJUBNHZCFKUKY-UHFFFAOYSA-N
M.W :	376.34	Pubchem ID :	20191209
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.32
TPSA :	54.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	6.54
Log Po/w (WLOGP) :	6.48
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	5.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000119 mg/ml ; 0.000000316 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.48
Solubility :	0.0000124 mg/ml ; 0.0000000328 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.29
Solubility :	0.00000194 mg/ml ; 0.0000000052 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

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

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