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CAS 129298-91-5 AGM-1470 molecular structure lightbox
CAS RN: 129298-91-5

AGM-1470

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  • Product code: starshine_CAS129298-91-5
  • Purity/Analytical Methods: >99.0%
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129298-91-5 / [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate

Standard CAS: 129298-91-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129298-91-5
Multi CAS
No
Molecular Formula
C19H28ClNO6
Molecular Weight
401.900000
Exact Mass
401.160515
SMILES
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)C
InChI
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1
InChIKey
MSHZHSPISPJWHW-PVDLLORBSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.79
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
98.66
TPSA
89.69

LogP / Solubility

WLOGP
2.55
MLOGP
2.27
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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