4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile

Introduction

CAS No. :	675126-26-8	MDL No. :	MFCD11110476
Formula :	C15H19N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYCDMKYKGPHRFW-UHFFFAOYSA-N
M.W :	321.33	Pubchem ID :	11723582
Synonyms :		Chemical Name :	4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.59
TPSA :	100.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.1 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.229 mg/ml ; 0.000714 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.249 mg/ml ; 0.000774 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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:

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