16640-68-9 2-(Triphenylphosphoranylidene)acetonitrile

Introduction

CAS No. :	16640-68-9	MDL No. :	MFCD00567633
Formula :	C20H16NP	Boiling Point :	-
Linear Structure Formula :	(C6H5)3PC(H)CN	InChI Key :	-
M.W :	301.32	Pubchem ID :	-
Synonyms :		Chemical Name :	2-(Triphenylphosphoranylidene)acetonitrile

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.83
TPSA :	33.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00879 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0173 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.66
Solubility :	0.00000653 mg/ml ; 0.0000000217 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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