Ethyl (4aS,9bR)-6-bromo-5-(2-(methylamino)-2-oxoethyl)-1,3,4,4a,5,9b-hexahydro-2H-pyrido[4,3-b]indol

Introduction

CAS No. :	2098497-32-4	MDL No. :	MFCD30730054
Formula :	C17H22BrN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBVIWLNPPLXKFJ-JSGCOSHPSA-N
M.W :	396.28	Pubchem ID :	59317964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.96
TPSA :	61.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.104 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.194 mg/ml ; 0.00049 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0361 mg/ml ; 0.000091 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine