9-Methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one hydrochloride di

Introduction

CAS No. :	103639-04-9	MDL No. :	MFCD00374371
Formula :	C18H24ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRSLTNZJOUZKLX-UHFFFAOYSA-N
M.W :	365.85	Pubchem ID :	59774
Synonyms :	GR 38032 hydrochloride dihydrate;SN 307 hydrochloride dihydrate;Ondansetron (hydrochloride hydrate)	Chemical Name :	9-Methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one hydrochloride dihydrate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.46
TPSA :	58.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0658 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.361 mg/ml ; 0.000986 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00434 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H318-H410	Packing Group:	Ⅲ
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