4,4'-(Butane-2,2-diyl)diphenol

Introduction

CAS No. :	77-40-7	MDL No. :	MFCD00020179
Formula :	C16H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTVITOHKHWFJKO-UHFFFAOYSA-N
M.W :	242.31	Pubchem ID :	66166
Synonyms :		Chemical Name :	4,4'-(Butane-2,2-diyl)diphenol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.25
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0206 mg/ml ; 0.0000852 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.00951 mg/ml ; 0.0000392 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00243 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.05

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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