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CAS 181816-48-8 Ombrabulin molecular structure lightbox
CAS RN: 181816-48-8

Ombrabulin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260311 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS181816-48-8
  • Purity/Analytical Methods: >99.0%
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181816-48-8 / (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]propanamide

Standard CAS: 181816-48-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181816-48-8
Multi CAS
No
Molecular Formula
C21H26N2O6
Molecular Weight
402.400000
Exact Mass
402.179087
SMILES
COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)[C@H](CO)N
InChI
InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1
InChIKey
IXWNTLSTOZFSCM-YVACAVLKSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
3
Molar refractivity
111.71
TPSA
112.27

LogP / Solubility

WLOGP
2.15
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.09
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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