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CAS 194935-38-1 DINOPROSTONE ETHANOLAMIDE molecular structure lightbox
CAS RN: 194935-38-1

DINOPROSTONE ETHANOLAMIDE

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  • Product code: starshine_CAS194935-38-1
  • Purity/Analytical Methods: >99.0%
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194935-38-1 / (Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enamide

Standard CAS: 194935-38-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
194935-38-1
Multi CAS
No
Molecular Formula
C22H37NO5
Molecular Weight
395.500000
Exact Mass
395.267173
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO)O)O
InChI
InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1
InChIKey
GKKWUSPPIQURFM-IGDGGSTLSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.73
Rotatable bonds
14
H-bond acceptors
5
H-bond donors
4
Molar refractivity
109.6
TPSA
106.86

LogP / Solubility

WLOGP
2.28
MLOGP
2.03
XLogP3
1.9
Consensus LogP
2.07
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52

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
4.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H360F (100%): May damage fertility [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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