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

Introduction

CAS No. :	99614-01-4	MDL No. :	MFCD00764297
Formula :	C18H20ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRZJOBREMUDSSV-UHFFFAOYSA-N
M.W :	329.82	Pubchem ID :	2828191
Synonyms :	SN 307 hydrochloride;GR 38032 hydrochloride;Ondansetron hydrochloride	Chemical Name :	9-Methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.36
TPSA :	39.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0233 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.59
Solubility :	0.084 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00391 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-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