1,4-Benzenedimethanol

Introduction

CAS No. :	589-29-7	MDL No. :	MFCD00004665
Formula :	C8H10O2	Boiling Point :	-
Linear Structure Formula :	HOCH2(C6H4)CH2OH	InChI Key :	BWVAOONFBYYRHY-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	11506
Synonyms :		Chemical Name :	1,4-Benzenedimethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.7
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	8.39 mg/ml ; 0.0607 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	25.0 mg/ml ; 0.181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.3 mg/ml ; 0.0094 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H401	Packing Group:	N/A
GHS Pictogram:

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