3,5-Dihydroxybenzyl alcohol

Introduction

CAS No. :	29654-55-5	MDL No. :	MFCD00016867
Formula :	C7H8O3	Boiling Point :	-
Linear Structure Formula :	HOCH2C6H3(OH)2	InChI Key :	NGYYFWGABVVEPL-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	34661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.62
TPSA :	60.69 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 :	Yes
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	2.98 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	2.27 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	12.5 mg/ml ; 0.0891 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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