8-Methoxy-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Introduction

CAS No. :	618910-07-9	MDL No. :	MFCD06662248
Formula :	C13H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCBYMISJQYDUKV-UHFFFAOYSA-N
M.W :	216.28	Pubchem ID :	24206808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.03
TPSA :	26.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.823 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (Ali) :	-1.56
Solubility :	5.9 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0297 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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