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CAS 7240-37-1 7-AMINOACTINOMYCIN D molecular structure lightbox
CAS RN: 7240-37-1

7-AMINOACTINOMYCIN D

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  • Product code: starshine_CAS7240-37-1
  • Purity/Analytical Methods: >99.0%
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7240-37-1 / 2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide

Standard CAS: 7240-37-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7240-37-1
Multi CAS
Yes
Molecular Formula
C62H87N13O16
Molecular Weight
1270.400000
Exact Mass
1269.639374
InChI
InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
InChIKey
YXHLJMWYDTXDHS-IRFLANFNSA-N

Computed Properties

Structural Parameters

Heavy atom count
91
Aromatic heavy atom count
14
Fraction Csp3
0.61
Rotatable bonds
8
H-bond acceptors
19
H-bond donors
6
Molar refractivity
329.89
TPSA
386

LogP / Solubility

WLOGP
0.31
MLOGP
0.4
XLogP3
3.1
Consensus LogP
1.27
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-10.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
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)
-10.25

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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