3-Ethylbenzene-1,2-diol

Introduction

CAS No. :	933-99-3	MDL No. :	MFCD21604516
Formula :	C8H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UUCQGNWZASKXNN-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	70278
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.26
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 :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.46 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	1.8 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.35 mg/ml ; 0.00977 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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