4-Morpholinoaniline

Introduction

CAS No. :	2524-67-6	MDL No. :	MFCD00006169
Formula :	C10H14N2O	Boiling Point :	-
Linear Structure Formula :	NH2C6H4NO(CH2)4	InChI Key :	PHNDZBFLOPIMSM-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	75655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.57
TPSA :	38.49 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.0 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	15.3 mg/ml ; 0.0861 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.07 mg/ml ; 0.006 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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