6-Chloro-2-methyl-1H-indole

Introduction

CAS No. :	6127-17-9	MDL No. :	MFCD09027716
Formula :	C9H8ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNJZGKJLPCDYQB-UHFFFAOYSA-N
M.W :	165.62	Pubchem ID :	271553
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.27
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) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.064 mg/ml ; 0.000387 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.138 mg/ml ; 0.000834 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.00873 mg/ml ; 0.0000527 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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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