Bicyclo[2.2.2]octane-1,4-diyldimethanol

Introduction

CAS No. :	826-45-9	MDL No. :	MFCD17214576
Formula :	C10H18O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DLBHMXBDKPROEG-UHFFFAOYSA-N
M.W :	170.25	Pubchem ID :	13227630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.76
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	9.47 mg/ml ; 0.0556 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	10.5 mg/ml ; 0.0616 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.18 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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