1439-36-7 1-(Triphenylphosphoranylidene)propan-2-one

Introduction

CAS No. :	1439-36-7	MDL No. :	MFCD00008774
Formula :	C21H19OP	Boiling Point :	No data available
Linear Structure Formula :	OC(CH3)CHP(C6H5)3	InChI Key :	KAANTNXREIRLCT-UHFFFAOYSA-N
M.W :	318.35	Pubchem ID :	15038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.08
TPSA :	26.88 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0133 mg/ml ; 0.0000419 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.82
Solubility :	0.0482 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.91
Solubility :	0.00000396 mg/ml ; 0.0000000124 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.22

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

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