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CAS 14152-28-4 PROSTAGLANDIN A1 molecular structure lightbox
CAS RN: 14152-28-4

PROSTAGLANDIN A1

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  • Product code: starshine_CAS14152-28-4
  • Purity/Analytical Methods: >99.0%
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14152-28-4 / 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

Standard CAS: 14152-28-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
14152-28-4
Multi CAS
No
Molecular Formula
C20H32O4
Molecular Weight
336.500000
Exact Mass
336.230060
SMILES
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
InChIKey
BGKHCLZFGPIKKU-LDDQNKHRSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.7
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
2
Molar refractivity
95.75
TPSA
74.6

LogP / Solubility

WLOGP
4.28
MLOGP
3.78
XLogP3
4.4
Consensus LogP
4.15
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity] H360F (50%): May damage fertility [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P301+P317, P318, P321, P330, P405, and P501

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