4,4,4-Trihydroxytriphenylmethane

Introduction

CAS No. :	603-44-1	MDL No. :	MFCD00191589
Formula :	C19H16O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFCQTAXSWSWIHS-UHFFFAOYSA-N
M.W :	292.33	Pubchem ID :	69047
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	86.45
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 :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.00839 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00356 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000523 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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