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CAS 9030-66-4 GLYCEROKINASE molecular structure lightbox
CAS RN: 9030-66-4

GLYCEROKINASE

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9030-66-4 / disodium;dimethyl 2-(19-hydroxyicosa-5,14-dienoylamino)butanedioate;2-(19-hydroxyicosa-5,14-dienoylamino)butanedioate

glycerokinase | Glycerol kinase | Kinase, glycerol

Standard CAS: 9030-66-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
9030-66-4
Multi CAS
Yes
Molecular Formula
C50H84N2NA2O12
Molecular Weight
951.200000
Exact Mass
950.581965
SMILES
CC(CCCC=CCCCCCCCC=CCCCC(=O)NC(CC(=O)[O-])C(=O)[O-])O.CC(CCCC=CCCCCCCCC=CCCCC(=O)NC(CC(=O)OC)C(=O)OC)O.[Na+].[Na+]
InChI
InChI=1S/C26H45NO6.C24H41NO6.2Na/c1-22(28)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-24(29)27-23(26(31)33-3)21-25(30)32-2;1-20(26)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-22(27)25-21(24(30)31)19-23(28)29;;/h11-14,22-23,28H,4-10,15-21H2,1-3H3,(H,27,29);9-12,20-21,26H,2-8,13-19H2,1H3,(H,25,27)(H,28,29)(H,30,31);;/q;;2*+1/p-2
InChIKey
HPVCEKVBRPBYCK-UHFFFAOYSA-L
Synonyms
glycerokinase Glycerol kinase Kinase, glycerol RefChem:389018 Glycerol kinase, E. coli

Physical Properties

Physical Description
Beige Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.72
Rotatable bonds
40
H-bond acceptors
12
H-bond donors
4
Molar refractivity
247.1
TPSA
231.52

LogP / Solubility

WLOGP
0.71
MLOGP
0.71
XLogP3
0.71
Consensus LogP
0.71
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.23
Class (SILICOS-IT)
Insoluble

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)
-8.02

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P271, P284, P304+P340, P342+P316, P403, and P501 (click each P-code to see the statement)

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