2-(Triphenylphosphoranylidene)acetaldehyde

Introduction

CAS No. :	2136-75-6	MDL No. :	MFCD00006994
Formula :	C20H17OP	Boiling Point :	-
Linear Structure Formula :	(C6H5)3PCHC(O)H	InChI Key :	CQCAYWAIRTVXIY-UHFFFAOYSA-N
M.W :	304.32	Pubchem ID :	75051
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.28
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	5.44
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0142 mg/ml ; 0.0000468 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.84
Solubility :	0.0439 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.00000909 mg/ml ; 0.0000000299 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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