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CAS 68160-76-9 (17R,19E)-19,20-Didehydro-1-demethylajmalan-17-ol molecular structure lightbox
CAS RN: 68160-76-9

(17R,19E)-19,20-Didehydro-1-demethylajmalan-17-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260527 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS68160-76-9
  • Purity/Analytical Methods: >99.0%
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68160-76-9 / 13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol

Standard CAS: 68160-76-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68160-76-9
Multi CAS
Yes
Molecular Formula
C19H22N2O
Molecular Weight
294.400000
Exact Mass
294.173213
InChI
InChI=1S/C19H22N2O/c1-2-10-9-21-14-7-11(10)16-15(21)8-19(18(16)22)12-5-3-4-6-13(12)20-17(14)19/h2-6,11,14-18,20,22H,7-9H2,1H3
InChIKey
HEKXGHRRYWMPER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.58
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.79
TPSA
35.5

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
2
Consensus LogP
2.01
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10

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