2,3-Dimethyl-1H-indole

Introduction

CAS No. :	91-55-4	MDL No. :	MFCD00005617
Formula :	C10H11N	Boiling Point :	-
Linear Structure Formula :	HNC6H4C(CH3)C(CH3)	InChI Key :	PYFVEIDRTLBMHG-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	7053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	48.23
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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.111 mg/ml ; 0.000766 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.231 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0134 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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