2,2-Methylenebis(6-tert-butyl-p-cresol)

Introduction

CAS No. :	119-47-1	MDL No. :	MFCD00043641
Formula :	C23H32O2	Boiling Point :	-
Linear Structure Formula :	((C(CH3)3)C6H2CH3OH)2CH2	InChI Key :	KGRVJHAUYBGFFP-UHFFFAOYSA-N
M.W :	340.50	Pubchem ID :	8398
Synonyms :		Chemical Name :	2,2-Methylenebis(6-tert-butyl-p-cresol)

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.41
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	6.25
Log Po/w (WLOGP) :	5.9
Log Po/w (MLOGP) :	5.05
Log Po/w (SILICOS-IT) :	6.61
Consensus Log Po/w :	5.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.000357 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.89
Solubility :	0.0000442 mg/ml ; 0.00000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000159 mg/ml ; 0.0000000467 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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