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CAS 75747-14-7 17-AAG molecular structure lightbox
CAS RN: 75747-14-7

17-AAG

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  • Product code: starshine_CAS75747-14-7
  • Purity/Analytical Methods: >99.0%
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75747-14-7 / [(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

Standard CAS: 75747-14-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75747-14-7
Multi CAS
Yes
Molecular Formula
C31H43N3O8
Molecular Weight
585.700000
Exact Mass
585.305015
InChI
InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
InChIKey
AYUNIORJHRXIBJ-TXHRRWQRSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
157.74
TPSA
166.28

LogP / Solubility

WLOGP
2.54
MLOGP
2.28
XLogP3
2.6
Consensus LogP
2.47
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.29
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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