trans-1,4-Cyclohexanedimethanol

Introduction

CAS No. :	3236-48-4	MDL No. :	MFCD00066360
Formula :	C8H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIMQCDZDWXUDCA-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	7735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	40.78
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	15.8 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	14.7 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	27.4 mg/ml ; 0.19 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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

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