1H-Indole

Introduction

CAS No. :	120-72-9	MDL No. :	MFCD00005607
Formula :	C8H7N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIKJAQJRHWYJAI-UHFFFAOYSA-N
M.W :	117.15	Pubchem ID :	798
Synonyms :		Chemical Name :	1H-Indole

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.3
TPSA :	15.79 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.296 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.14 mg/ml ; 0.00977 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.069 mg/ml ; 0.000589 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338-P337+P313-P391-P405-P501	UN#:	2811
Hazard Statements:	H302-H311-H319-H400	Packing Group:	Ⅲ
GHS Pictogram:

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