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CAS 2077846-42-3 Disodium mono(1,3-dihydroxypropan-2-yl phosphate) mono(2,3-dihydroxypropyl phosphate) hydrate(mixture) molecular structure lightbox
CAS RN: 2077846-42-3

Disodium mono(1,3-dihydroxypropan-2-yl phosphate) mono(2,3-dihydroxypropyl phosphate) hydrate(mixture)

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2077846-42-3 / Disodium mono(1,3-dihydroxypropan-2-yl phosphate) mono(2,3-dihydroxypropyl phosphate) hydrate(mixture)

C6H20Na2O13P2 | MFCD30478747

Standard CAS: 2077846-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2077846-42-3
Multi CAS
No
Molecular Formula
C6H20NA2O13P2
Molecular Weight
408.140000
Exact Mass
408.017453
SMILES
C(C(CO)OP(=O)(O)O)O.C(C(COP(=O)(O)O)O)O.O.[Na].[Na]
InChI
InChI=1S/2C3H9O6P.2Na.H2O/c4-1-3(5)2-9-10(6,7)8;4-1-3(2-5)9-10(6,7)8;;;/h2*3-5H,1-2H2,(H2,6,7,8);;;1H2
InChIKey
ISKUMKFFKJGJCV-UHFFFAOYSA-N
Synonyms
C6H20Na2O13P2 MFCD30478747

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
8
Molar refractivity
77.3
TPSA
245.94

LogP / Solubility

WLOGP
-4.69
MLOGP
-4.1
XLogP3
-4.69
Consensus LogP
-4.49
Log S (ESOL)
1.11
Class (ESOL)
Highly soluble
Log S (Ali)
0.48
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.62
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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