2605-68-7 Methyl 2-(triphenylphosphoranylidene)propanoate

Introduction

CAS No. :	2605-68-7	MDL No. :	MFCD08062441
Formula :	C22H21O2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCXPAYJKBTVUBC-UHFFFAOYSA-N
M.W :	348.38	Pubchem ID :	10569721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.97
TPSA :	36.11 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	4.73
Log Po/w (SILICOS-IT) :	5.42
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00699 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.0133 mg/ml ; 0.0000381 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.02
Solubility :	0.00000337 mg/ml ; 0.0000000097 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.97

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

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