N,N-Dimethyl-1-(5-methyl-1H-indol-3-yl)methanamine

Introduction

CAS No. :	30218-58-7	MDL No. :	MFCD00022732
Formula :	C12H16N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GXCDTJAVATWRFZ-UHFFFAOYSA-N
M.W :	188.27	Pubchem ID :	34855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.74
TPSA :	19.03 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.321 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.975 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0122 mg/ml ; 0.0000649 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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