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CAS 78091-12-0 Hydroxocobalamin Hydrochloride molecular structure lightbox
CAS RN: 78091-12-0

Hydroxocobalamin Hydrochloride

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  • Product code: starshine_CAS78091-12-0
  • Purity/Analytical Methods: >99.0%
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78091-12-0 / cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,10Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;hydroxide;hydrochloride

Standard CAS: 78091-12-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78091-12-0
Multi CAS
Yes
Molecular Formula
C62H91CLCON13O15P
Molecular Weight
1383.800000
Exact Mass
1382.551567
InChI
InChI=1S/C62H90N13O14P.ClH.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;;/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H;;1H2/q;;+3;/p-2/b38-23-,50-32-,55-33-;;;
InChIKey
CGILFMTUCMTNCZ-MAQCMGFJSA-L

Computed Properties

Structural Parameters

Heavy atom count
93
Aromatic heavy atom count
9
Fraction Csp3
0.63
Rotatable bonds
26
H-bond acceptors
21
H-bond donors
10
Molar refractivity
340.56
TPSA
492.85

LogP / Solubility

WLOGP
2.77
MLOGP
2.58
XLogP3
2.77
Consensus LogP
2.71
Log S (ESOL)
-8.52
Class (ESOL)
Insoluble
Log S (Ali)
-12.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-9.19

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
10

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