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CAS 1403-36-7 CHAETOMIN molecular structure lightbox
CAS RN: 1403-36-7

CHAETOMIN

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Batchno.20260430 1mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS1403-36-7
  • Purity/Analytical Methods: >99.0%
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1403-36-7 / (1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

Standard CAS: 1403-36-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1403-36-7
Multi CAS
No
Molecular Formula
C31H30N6O6S4
Molecular Weight
710.900000
Exact Mass
710.110967
SMILES
CN1C(=O)[C@]2(N(C(=O)[C@@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO
InChI
InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s1
InChIKey
ZRZWBWPDBOVIGQ-YWZWRZHGSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
3
Molar refractivity
181.8
TPSA
138.66

LogP / Solubility

WLOGP
1.87
MLOGP
1.71
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.73

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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