4336-70-3|(Cyanomethyl)triphenylphosphonium chloride

Introduction

CAS No. :	4336-70-3	MDL No. :	MFCD00031672
Formula :	C20H17ClNP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARPLQAMUUDIHIT-UHFFFAOYSA-M
M.W :	337.78	Pubchem ID :	197040
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 :	101.42
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.65
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	4.7
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.53
Solubility :	0.000993 mg/ml ; 0.00000294 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.74
Solubility :	0.000611 mg/ml ; 0.00000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.02
Solubility :	0.0000032 mg/ml ; 0.0000000095 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.38

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

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