21-Chloro-3,6,9,12,15-pentaoxahenicosan-1-amine hydrochloride

Introduction

CAS No. :	2241669-16-7	MDL No. :	MFCD32011718
Formula :	C16H35Cl2NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJKUCKDNLCSCEN-UHFFFAOYSA-N
M.W :	392.36	Pubchem ID :	137345915
Synonyms :		Chemical Name :	21-Chloro-3,6,9,12,15-pentaoxahenicosan-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	20
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.92
TPSA :	72.17 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 :	Yes
Log Kp (skin permeation) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	6.0 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.49
Solubility :	1.27 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00209 mg/ml ; 0.00000533 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.6

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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