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CAS 949141-22-4 (E)-Olopatadine Hydrochloride molecular structure lightbox
CAS RN: 949141-22-4

(E)-Olopatadine Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS949141-22-4
  • Purity/Analytical Methods: >99.0%
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949141-22-4 / 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;hydrochloride

Standard CAS: 949141-22-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
949141-22-4
Multi CAS
Yes
Molecular Formula
C21H24CLNO3
Molecular Weight
373.900000
Exact Mass
373.144471
InChI
InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8+;
InChIKey
HVRLZEKDTUEKQH-JUIXXEQESA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
106.05
TPSA
49.77

LogP / Solubility

WLOGP
4.01
MLOGP
3.55
XLogP3
4.01
Consensus LogP
3.86
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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