[1,1'-Bi(cyclohexane)]-4,4'-diol

Introduction

CAS No. :	20601-38-1	MDL No. :	MFCD00012056
Formula :	C12H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZXNOAWIRQFYDB-UHFFFAOYSA-N
M.W :	198.30	Pubchem ID :	88608
Synonyms :		Chemical Name :	[1,1'-Bi(cyclohexane)]-4,4'-diol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.89
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.23 mg/ml ; 0.00621 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.821 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	14.1 mg/ml ; 0.0713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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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