4,4'-(Cyclododecane-1,1-diyl)diphenol

Introduction

CAS No. :	29651-54-5	MDL No. :	MFCD28369391
Formula :	C24H32O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHWMWBACMSEDTE-UHFFFAOYSA-N
M.W :	352.51	Pubchem ID :	15850060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.59
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	8.67
Log Po/w (WLOGP) :	6.69
Log Po/w (MLOGP) :	4.87
Log Po/w (SILICOS-IT) :	5.6
Consensus Log Po/w :	5.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.7
Solubility :	0.00000708 mg/ml ; 0.0000000201 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.4
Solubility :	0.000000141 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000313 mg/ml ; 0.0000000887 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.04

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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