15464-47-8 Tetraphenylphosphonium phenolate

Introduction

CAS No. :	15464-47-8	MDL No. :	MFCD22200717
Formula :	C30H25OP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLLNYWQSSYUXJM-UHFFFAOYSA-M
M.W :	432.49	Pubchem ID :	11122906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	137.8
TPSA :	36.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.8
Log Po/w (XLOGP3) :	7.75
Log Po/w (WLOGP) :	6.14
Log Po/w (MLOGP) :	6.46
Log Po/w (SILICOS-IT) :	5.79
Consensus Log Po/w :	4.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.83
Solubility :	0.00000634 mg/ml ; 0.0000000147 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.36
Solubility :	0.00000187 mg/ml ; 0.0000000043 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.03
Solubility :	0.0000000405 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.58

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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