[email protected]
CAS 167074-97-7 10-Oxo Docetaxel molecular structure lightbox
CAS RN: 167074-97-7

10-Oxo Docetaxel

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS167074-97-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

167074-97-7 / [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 167074-97-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
167074-97-7
Multi CAS
No
Molecular Formula
C43H51NO14
Molecular Weight
805.900000
Exact Mass
805.330955
SMILES
CC1=C2C(=O)C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C
InChI
InChI=1S/C43H51NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
ZOLQDWANVNOXBK-YYCGEXIESA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
4
Molar refractivity
202.6
TPSA
221.29

LogP / Solubility

WLOGP
3.47
MLOGP
3.12
XLogP3
2
Consensus LogP
2.86
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity] H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P263, P264, P264+P265, P270, P280, P305+P351+P338, P318, P319, P337+P317, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us