(1H-Indol-3-yl)methanol

Introduction

CAS No. :	700-06-1	MDL No. :	MFCD00005632
Formula :	C9H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	147.17	Pubchem ID :	-
Synonyms :	I3C;3-Indolemethanol;NSC 525801;3-Indolylmethanol;1H-Indole-3-methanol;Indinol;3-hydroxymethyl Indole	Chemical Name :	(1H-Indol-3-yl)methanol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.43
TPSA :	36.02 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.61 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	5.76 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.119 mg/ml ; 0.000809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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