2,2',2'',2'''-(trans-Cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid hydrate

Introduction

CAS No. :	125572-95-4	MDL No. :	MFCD00149243
Formula :	C14H24N2O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VASZYFIKPKYGNC-DHTOPLTISA-N
M.W :	364.35	Pubchem ID :	2723844
Synonyms :		Chemical Name :	2,2',2'',2'''-(trans-Cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid hydrate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	10
Num. H-bond acceptors :	11.0
Num. H-bond donors :	5.0
Molar Refractivity :	83.22
TPSA :	164.91 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-12.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.01
Log Po/w (XLOGP3) :	-5.02
Log Po/w (WLOGP) :	-0.82
Log Po/w (MLOGP) :	-1.83
Log Po/w (SILICOS-IT) :	-1.84
Consensus Log Po/w :	-1.9

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	1.72
Solubility :	19300.0 mg/ml ; 52.9 mol/l
Class :	Highly soluble
Log S (Ali) :	2.19
Solubility :	57100.0 mg/ml ; 157.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.16
Solubility :	5300.0 mg/ml ; 14.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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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