CAS RN: 21411-53-0

VIRGINIAMYCIN M1

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  • Product code: starshine_CAS21411-53-0
  • Purity/Analytical Methods: >99.0%
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21411-53-0 / (10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

Standard CAS: 21411-53-0 Multi CAS: No

Basic Information

CAS
21411-53-0
Multi CAS
No
Molecular Formula
C28H35N3O7
Molecular Weight
525.600000
Exact Mass
525.247500
SMILES
C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C
InChI
InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
InChIKey
DAIKHDNSXMZDCU-FQTGFAPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
5
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
2
Molar refractivity
138.5
TPSA
139.04

LogP / Solubility

WLOGP
2.66
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.51
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9

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