Benzyl 2-(triphenylphosphoranylidene)acetate

Introduction

CAS No. :	15097-38-8	MDL No. :	MFCD00191787
Formula :	C27H23O2P	Boiling Point :	-
Linear Structure Formula :	(C6H5)3PCHCOOCH2C6H5	InChI Key :	INKMLGJBBDRIQR-UHFFFAOYSA-N
M.W :	410.44	Pubchem ID :	3862746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.65
TPSA :	36.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	5.56
Log Po/w (SILICOS-IT) :	6.65
Consensus Log Po/w :	4.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.96
Solubility :	0.000449 mg/ml ; 0.00000109 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000424 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.11
Solubility :	0.0000000316 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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