1-Phenyl-2,5,8,11-tetraoxatridecan-13-amine

Introduction

CAS No. :	86770-76-5	MDL No. :	MFCD21609490
Formula :	C15H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYODTXXMZZZHEJ-UHFFFAOYSA-N
M.W :	283.36	Pubchem ID :	57915821
Synonyms :		Chemical Name :	1-Phenyl-2,5,8,11-tetraoxatridecan-13-amine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.91
TPSA :	62.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	23.5 mg/ml ; 0.0831 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	24.1 mg/ml ; 0.0851 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00651 mg/ml ; 0.000023 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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