3-Ethyl-2-methyl-5-(morpholinomethyl)-6,7-dihydro-1H-indol-4(5H)-one hydrochloride

Introduction

CAS No. :	15622-65-8	MDL No. :	MFCD01718304
Formula :	C16H25ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	312.83	Pubchem ID :	-
Synonyms :	EN-1733A;Molindone (hydrochloride);Moban;Molindone HCl salt;Molindone Hydrochloride salt;(±)-Molindone;Molindone hydrochloride	Chemical Name :	3-Ethyl-2-methyl-5-(morpholinomethyl)-6,7-dihydro-1H-indol-4(5H)-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.69
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.17
TPSA :	45.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.137 mg/ml ; 0.000439 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.227 mg/ml ; 0.000726 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0225 mg/ml ; 0.0000719 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.29

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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