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CAS 152044-54-7 Epothilone B molecular structure lightbox
CAS RN: 152044-54-7

Epothilone B

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8 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260509 100mg In stock Shanghai Inquiry
Batchno.20260130 10mg In stock Shanghai Inquiry
Batchno.20250714 1g Out of stock Inquiry
Batchno.20260616 1mg In stock Shanghai Inquiry
Batchno.20250518 250mg In stock Shanghai Inquiry
Batchno.20250529 2mg In stock Shanghai Inquiry
Batchno.20250914 50mg In stock Shanghai Inquiry
Batchno.20260517 5mg In stock Shanghai Inquiry
  • Product code: ICTE1378
  • Purity/Analytical Methods: >95.0%(HPLC)
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152044-54-7 / (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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Standard CAS: 152044-54-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
152044-54-7
Multi CAS
No
Molecular Formula
C27H41NO6S
Molecular Weight
507.700000
Exact Mass
507.265459
SMILES
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=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/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKey
QXRSDHAAWVKZLJ-PVYNADRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
5
Fraction Csp3
0.74
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
2
Molar refractivity
135.87
TPSA
109.25

LogP / Solubility

WLOGP
4.48
MLOGP
3.98
XLogP3
4.2
Consensus LogP
4.22
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300 (75%): Fatal if swallowed [Danger Acute toxicity, oral] H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral] H310 (75%): Fatal in contact with skin [Danger Acute toxicity, dermal] H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501

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