CAS RN: 82189-03-5
mycotrienin I
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS82189-03-5
- Purity/Analytical Methods: >99.0%
82189-03-5 / [(5R,6E,8E,10E,13S,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
Basic Information
CAS
82189-03-5
Multi CAS
Yes
Molecular Formula
C36H48N2O8
Molecular Weight
636.800000
Exact Mass
636.341066
InChI
InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1
InChIKey
WWUVMHRJRCRFSL-UOZMSBJPSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
174
TPSA
148.1
LogP / Solubility
WLOGP
4.26
MLOGP
3.8
XLogP3
4.5
Consensus LogP
4.19
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
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)
-3.58
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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