CAS RN: 1818428-24-8
VCE-004.8
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1818428-24-8
- Purity/Analytical Methods: >99.0%
1818428-24-8 / 5-(benzylamino)-4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
Basic Information
CAS
1818428-24-8
Multi CAS
No
Molecular Formula
C28H35NO3
Molecular Weight
433.600000
Exact Mass
433.261694
SMILES
CCCCCC1=C(C(=C(C(=O)C1=O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)NCC3=CC=CC=C3
InChI
InChI=1S/C28H35NO3/c1-5-6-8-13-22-25(29-17-20-11-9-7-10-12-20)27(31)24(28(32)26(22)30)23-16-19(4)14-15-21(23)18(2)3/h7,9-12,16,21,23,29,31H,2,5-6,8,13-15,17H2,1,3-4H3/t21-,23+/m0/s1
InChIKey
CGGGAXJIRQSRPH-JTHBVZDNSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
128.9
TPSA
66.4
LogP / Solubility
WLOGP
6.12
MLOGP
5.42
XLogP3
6.3
Consensus LogP
5.95
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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