1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrochloride

Introduction

CAS No. :	155148-31-5	MDL No. :	MFCD04974488
Formula :	C28H62Cl8N8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEUPDYPUTTUXLJ-UHFFFAOYSA-N
M.W :	794.47	Pubchem ID :	65014
Synonyms :	AMD3100 octahydrochloride;JM3100 octahydrochloride;Plerixafor 8HCl;SID791 octahydrochloride;Plerixafor octahydrochloride	Chemical Name :	1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrochloride

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.79
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	237.93
TPSA :	78.66 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 :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.4
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	2.71

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.63
Solubility :	0.00000184 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.84
Solubility :	0.0000114 mg/ml ; 0.0000000143 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000212 mg/ml ; 0.0000000267 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.02

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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