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CAS 1189561-66-7 (S)-Gossypol (acetic acid) molecular structure lightbox
CAS RN: 1189561-66-7

(S)-Gossypol (acetic acid)

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Batchno.20250914 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1189561-66-7
  • Purity/Analytical Methods: >99.0%
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1189561-66-7 / acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

Gossypol acetic acid | NSC-19048 | S7RL72610R

Standard CAS: 1189561-66-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189561-66-7
Multi CAS
Yes
Molecular Formula
C32H34O10
Molecular Weight
578.600000
Exact Mass
578.215197
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O.CC(=O)O
InChI
InChI=1S/C30H30O8.C2H4O2/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-2(3)4/h7-12,33-38H,1-6H3;1H3,(H,3,4)
InChIKey
NIOHNDKHQHVLKA-UHFFFAOYSA-N
Synonyms
Gossypol acetic acid NSC-19048 S7RL72610R DTXSID901059687 RefChem:782656

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
20
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
7
Molar refractivity
158.62
TPSA
192.82

LogP / Solubility

WLOGP
6.47
MLOGP
5.74
XLogP3
6.47
Consensus LogP
6.23
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65

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
4.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral] H351 (97.6%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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