4-Tritylphenol

Introduction

CAS No. :	978-86-9	MDL No. :	MFCD00002364
Formula :	C25H20O	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)3CC6H4OH	InChI Key :	NIPKXTKKYSKEON-UHFFFAOYSA-N
M.W :	336.43	Pubchem ID :	70422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.77
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	6.61
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	5.68
Log Po/w (SILICOS-IT) :	5.97
Consensus Log Po/w :	5.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.51
Solubility :	0.000104 mg/ml ; 0.00000031 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.84
Solubility :	0.0000492 mg/ml ; 0.000000146 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.39
Solubility :	0.000000137 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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