CAS RN: 219989-84-1
Ixabepilone
Product Availability
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7 package records6 with current stock2 grade groups
- Product code: LINI828116
219989-84-1 / (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
Basic Information
CAS
219989-84-1
Multi CAS
No
Molecular Formula
C27H42N2O5S
Molecular Weight
506.700000
Exact Mass
506.281444
SMILES
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
InChI
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKey
FABUFPQFXZVHFB-PVYNADRNSA-N
Physical Properties
Appearance
Colorless oil or white lyopholizate
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
5
Fraction Csp3
0.74
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
137.93
TPSA
112.05
LogP / Solubility
WLOGP
4.05
MLOGP
3.6
XLogP3
3.6
Consensus LogP
3.75
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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