6,6'-Methylenebis(4-chloro-2-isopropyl-5-methylphenol)

Introduction

CAS No. :	15686-33-6	MDL No. :	MFCD00865128
Formula :	C21H26Cl2O2	Boiling Point :	-
Linear Structure Formula :	(ClCH3C3H7OHC6H)2CH2	InChI Key :	HNOOXWDWUSLXOB-UHFFFAOYSA-N
M.W :	381.34	Pubchem ID :	71878
Synonyms :		Chemical Name :	6,6'-Methylenebis(4-chloro-2-isopropyl-5-methylphenol)

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.05
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) :	-3.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	7.37
Log Po/w (WLOGP) :	6.86
Log Po/w (MLOGP) :	5.59
Log Po/w (SILICOS-IT) :	7.41
Consensus Log Po/w :	6.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.94
Solubility :	0.0000439 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.05
Solubility :	0.00000341 mg/ml ; 0.0000000089 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.00000664 mg/ml ; 0.0000000174 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.95

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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