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CAS 1312991-76-6 Ro 25-6981 (Maleate) molecular structure lightbox
CAS RN: 1312991-76-6

Ro 25-6981 (Maleate)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1312991-76-6
  • Purity/Analytical Methods: >99.0%
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1312991-76-6 / 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;(Z)-but-2-enedioic acid

Standard CAS: 1312991-76-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1312991-76-6
Multi CAS
No
Molecular Formula
C26H33NO6
Molecular Weight
455.500000
Exact Mass
455.230788
SMILES
C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C22H29NO2.C4H4O4/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;5-3(6)1-2-4(7)8/h2-10,17,19,22,24-25H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,22+;/m0./s1
InChIKey
FYJZEHCQSUBZDY-SEELMCCHSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
125.95
TPSA
118.3

LogP / Solubility

WLOGP
3.73
MLOGP
3.31
XLogP3
3.73
Consensus LogP
3.59
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.68
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.85

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
3.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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