1,1-Bis(4-hydroxyphenyl)cyclohexane

Introduction

CAS No. :	843-55-0	MDL No. :	MFCD00019341
Formula :	C18H20O2	Boiling Point :	-
Linear Structure Formula :	HOC6H4C(CH2)5C6H4OH	InChI Key :	SDDLEVPIDBLVHC-UHFFFAOYSA-N
M.W :	268.35	Pubchem ID :	232446
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.75
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	5.42
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00158 mg/ml ; 0.00000588 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000253 mg/ml ; 0.000000944 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00102 mg/ml ; 0.00000379 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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