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CAS 23109-05-9 ALPHA-AMANITIN molecular structure lightbox
CAS RN: 23109-05-9

ALPHA-AMANITIN

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  • Product code: starshine_CAS23109-05-9
  • Purity/Analytical Methods: >99.0%
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23109-05-9 / 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

Standard CAS: 23109-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23109-05-9
Multi CAS
No
Molecular Formula
C39H54N10O14S
Molecular Weight
919.000000
Exact Mass
918.354168
SMILES
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O
InChI
InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1
InChIKey
CIORWBWIBBPXCG-SXZCQOKQSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
13
Molar refractivity
222.26
TPSA
380.88

LogP / Solubility

WLOGP
-5.92
MLOGP
-5.12
XLogP3
-4.4
Consensus LogP
-5.15
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-12.53

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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