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CAS 12251-00-2 MICA molecular structure lightbox
CAS RN: 12251-00-2

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  • Product code: starshine_CAS12251-00-2
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12251-00-2 / cobalt;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[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-1,2,6,7,11,12,16,17-octahydrocorrin-21,22,23,24-tetraid-3-yl]propanoylamino]propan-2-yl hydrogen phosphate

Standard CAS: 12251-00-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
12251-00-2
Multi CAS
No
Molecular Formula
C62H92CoN13O14P-4
Molecular Weight
1333.400000
Exact Mass
1332.595625
SMILES
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C([N-]6)C(=C7C(C(C([N-]7)C=C8C(C(C([N-]8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]
InChI
InChI=1S/C62H92N13O14P.Co/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;/h20-21,23,28,31,34-38,41,50-53,56-57,76,84H,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);/q-4;/b42-23-,54-32-,55-33-;/t31-,34-,35-,36-,37+,38?,41-,50?,51?,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
InChIKey
KETUBBKAXBARGF-SVRMCZADSA-N

Computed Properties

Structural Parameters

Heavy atom count
91
Aromatic heavy atom count
9
Fraction Csp3
0.68
Rotatable bonds
26
H-bond acceptors
15
H-bond donors
10
Molar refractivity
332.96
TPSA
467.31

LogP / Solubility

WLOGP
4.85
MLOGP
4.4
XLogP3
4.85
Consensus LogP
4.7
Log S (ESOL)
-9.52
Class (ESOL)
Insoluble
Log S (Ali)
-13.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.47
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)
-7.41

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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