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CAS 1163135-92-9 (15R)-BiMatoprost molecular structure lightbox
CAS RN: 1163135-92-9

(15R)-BiMatoprost

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Batchno.20250529 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1163135-92-9
  • Purity/Analytical Methods: >99.0%
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1163135-92-9 / (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

Bimatoprost impurity A | (5Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3R)-3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl)-N-ethyl-5-heptenamide | UNII-JY922N486Z

Standard CAS: 1163135-92-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1163135-92-9
Multi CAS
Yes
Molecular Formula
C25H37NO4
Molecular Weight
415.600000
Exact Mass
415.272259
SMILES
CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@@H](CCC2=CC=CC=C2)O)O)O
InChI
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21-,22-,23+,24-/m1/s1
InChIKey
AQOKCDNYWBIDND-ZPFRTTICSA-N
Synonyms
Bimatoprost impurity A (5Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3R)-3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl)-N-ethyl-5-heptenamide UNII-JY922N486Z JY922N486Z (5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-N-ethyl-5-heptenamide

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
119.81
TPSA
89.79

LogP / Solubility

WLOGP
3.15
MLOGP
2.8
XLogP3
2.8
Consensus LogP
2.92
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.02

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
5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P405, and P501

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