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CAS 1630970-05-6 Albatrelin G molecular structure lightbox
CAS RN: 1630970-05-6

Albatrelin G

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250725 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1630970-05-6
  • Purity/Analytical Methods: >99.0%
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1630970-05-6 / 4-[(1R,2S,5R)-5-hydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohexyl]-5-methylbenzene-1,3-diol

Standard CAS: 1630970-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1630970-05-6
Multi CAS
No
Molecular Formula
C22H32O3
Molecular Weight
344.500000
Exact Mass
344.235145
SMILES
CC1=CC(=CC(=C1[C@@H]2C[C@](CC[C@@H]2C(=C)CCC=C(C)C)(C)O)O)O
InChI
InChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)18-9-10-22(5,25)13-19(18)21-16(4)11-17(23)12-20(21)24/h7,11-12,18-19,23-25H,3,6,8-10,13H2,1-2,4-5H3/t18-,19-,22-/m1/s1
InChIKey
AZMZYAZOCDDYMF-WOIUINJBSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
103.02
TPSA
60.69

LogP / Solubility

WLOGP
5.34
MLOGP
4.72
XLogP3
5.4
Consensus LogP
5.15
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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