1,2-Cyclohexanediol

Introduction

CAS No. :	931-17-9	MDL No. :	MFCD00003861
Formula :	C6H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PFURGBBHAOXLIO-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	13601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.17
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	22.9 mg/ml ; 0.197 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	26.6 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.12
Solubility :	152.0 mg/ml ; 1.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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