(5-Chloro-1H-indol-2-yl)methanamine

Introduction

CAS No. :	21109-27-3	MDL No. :	MFCD02089399
Formula :	C9H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JPXQQXPBWCBYCW-UHFFFAOYSA-N
M.W :	180.63	Pubchem ID :	4689978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	50.98
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.659 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.58 mg/ml ; 0.00874 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0205 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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