1,1-Cyclobutanedimethanol

Introduction

CAS No. :	4415-73-0	MDL No. :	MFCD00463706
Formula :	C6H12O2	Boiling Point :	No data available
Linear Structure Formula :	C4H6(CH2OH)2	InChI Key :	AEBIBBWVNCPTNL-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	4498243
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	30.91
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	43.3 mg/ml ; 0.373 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	46.2 mg/ml ; 0.397 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	30.3 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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