CAS RN: 224452-66-8
Retapamulin
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINR823676
224452-66-8 / [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate
Basic Information
CAS
224452-66-8
Multi CAS
No
Molecular Formula
C30H47NO4S
Molecular Weight
517.800000
Exact Mass
517.322580
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C)C
InChI
InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22?,24-,26+,27+,28-,29+,30+/m1/s1
InChIKey
STZYTFJPGGDRJD-FJJJPKKESA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.87
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
144.69
TPSA
66.84
LogP / Solubility
WLOGP
5.25
MLOGP
4.66
XLogP3
6.1
Consensus LogP
5.34
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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