2-(1H-Indol-1-yl)ethanol

Introduction

CAS No. :	121459-15-2	MDL No. :	MFCD12964923
Formula :	C10H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWUVMGYIPOWLAH-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	13734996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.17
TPSA :	25.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.47 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.08 mg/ml ; 0.00667 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.336 mg/ml ; 0.00208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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