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CAS 1613081-64-3 Ortataxel molecular structure lightbox
CAS RN: 1613081-64-3

Ortataxel

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  • Product code: starshine_CAS1613081-64-3
  • Purity/Analytical Methods: >99.0%
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1613081-64-3 / methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Standard CAS: 1613081-64-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1613081-64-3
Multi CAS
No
Molecular Formula
C49H55FN10O7S
Molecular Weight
947.100000
Exact Mass
946.395993
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C(=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)F)C9=CN=C(S9)C1CC1)NC(=O)OC
InChI
InChI=1S/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/t34-,35-,40-,41-,47-/m0/s1
InChIKey
AXWDHVUJXNOWCC-RAEGKSCOSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
30
Fraction Csp3
0.45
Rotatable bonds
12
H-bond acceptors
12
H-bond donors
4
Molar refractivity
251.06
TPSA
201.69

LogP / Solubility

WLOGP
8.59
MLOGP
7.65
XLogP3
6.4
Consensus LogP
7.55
Log S (ESOL)
-10.66
Class (ESOL)
Insoluble
Log S (Ali)
-13.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.39
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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 35 of 36 companies (only 2.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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