Methyl 2-methyl-3-morpholinobenzoate

Introduction

CAS No. :	886497-09-2	MDL No. :	MFCD06740125
Formula :	C13H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMSJSQLGRJYBQX-UHFFFAOYSA-N
M.W :	235.28	Pubchem ID :	7148398
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.41
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.659 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.11 mg/ml ; 0.00471 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.208 mg/ml ; 0.000883 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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