CAS RN: 14152-28-4
PROSTAGLANDIN A1
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS14152-28-4
- Purity/Analytical Methods: >99.0%
14152-28-4 / 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
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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