82358-61-0 Tributyl(cyanomethyl)phosphonium chloride

Introduction

CAS No. :	82358-61-0	MDL No. :	MFCD00671508
Formula :	C14H29ClNP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCHWNYYARSRCKZ-UHFFFAOYSA-M
M.W :	277.81	Pubchem ID :	11594300
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	10
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.05
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.34
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	4.35
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.069 mg/ml ; 0.000248 mol/l
Class :	Soluble
Log S (Ali) :	-4.79
Solubility :	0.00453 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00141 mg/ml ; 0.00000506 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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

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