4-(Indolin-5-yl)morpholine hydrochloride

Introduction

CAS No. :	1646152-53-5	MDL No. :	MFCD28369478
Formula :	C12H17ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SNUMKCTYEGWNRF-UHFFFAOYSA-N
M.W :	240.73	Pubchem ID :	86346498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.23
TPSA :	24.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.12 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.263 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.155 mg/ml ; 0.000644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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