4,4',4''-(Ethane-1,1,1-triyl)triphenol

Introduction

CAS No. :	27955-94-8	MDL No. :	MFCD00012180
Formula :	C20H18O3	Boiling Point :	No data available
Linear Structure Formula :	CH3C(C6H4OH)3	InChI Key :	BRPSWMCDEYMRPE-UHFFFAOYSA-N
M.W :	306.36	Pubchem ID :	93118
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.14
TPSA :	60.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00615 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00261 mg/ml ; 0.00000851 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000228 mg/ml ; 0.000000745 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P302+P352+P312-P305+P351+P338+P310-P312-P362+P364-P391-P501	UN#:	3077
Hazard Statements:	H303-H312-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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