3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol

Introduction

CAS No. :	2416-95-7	MDL No. :	MFCD20257818
Formula :	C24H34O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAISRHCMPQROAX-UHFFFAOYSA-N
M.W :	354.53	Pubchem ID :	11602828
Synonyms :		Chemical Name :	3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.24
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	7.34
Log Po/w (WLOGP) :	7.26
Log Po/w (MLOGP) :	5.26
Log Po/w (SILICOS-IT) :	6.99
Consensus Log Po/w :	6.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.67
Solubility :	0.0000751 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.02
Solubility :	0.0000034 mg/ml ; 0.0000000096 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000343 mg/ml ; 0.0000000968 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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