3-(5-Chloro-1H-indol-3-yl)propan-1-amine

Introduction

CAS No. :	54298-68-9	MDL No. :	MFCD03004840
Formula :	C11H13ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHRVIXGXFXJLTO-UHFFFAOYSA-N
M.W :	208.69	Pubchem ID :	1636429
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.6
TPSA :	41.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.133 mg/ml ; 0.000639 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0899 mg/ml ; 0.000431 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00362 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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