5-Chloro-2,3-dimethyl-1H-indole

Introduction

CAS No. :	21296-93-5	MDL No. :	MFCD00053084
Formula :	C10H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGVBTQYPCQFAER-UHFFFAOYSA-N
M.W :	179.65	Pubchem ID :	2772413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.24
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0379 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0634 mg/ml ; 0.000353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00382 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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