1-Pentyl-1H-indole

Introduction

CAS No. :	59529-21-4	MDL No. :	MFCD00963300
Formula :	C13H17N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWLCOOAYMQWDPR-UHFFFAOYSA-N
M.W :	187.28	Pubchem ID :	3454683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.43
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	-2.91
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.62
Solubility :	782.0 mg/ml ; 4.17 mol/l
Class :	Highly soluble
Log S (Ali) :	3.36
Solubility :	434000.0 mg/ml ; 2320.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00642 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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