14799-82-7 (Cyclopropylmethyl)triphenylphosphonium bromide

Introduction

CAS No. :	14799-82-7	MDL No. :	MFCD00051878
Formula :	C22H22BrP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFQSHRSBITUSIB-UHFFFAOYSA-M
M.W :	397.29	Pubchem ID :	3084208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.25
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.08
Log Po/w (XLOGP3) :	6.34
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	6.0
Log Po/w (SILICOS-IT) :	5.57
Consensus Log Po/w :	3.63

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.52
Solubility :	0.000119 mg/ml ; 0.0000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.42
Solubility :	0.000153 mg/ml ; 0.000000384 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.53
Solubility :	0.00000118 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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