CAS RN: 13114-27-7
ZEATIN MIXED ISOMERS-PLANT CELL CULTURE&
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS13114-27-7
- Purity/Analytical Methods: >99.0%
13114-27-7 / 2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
Basic Information
CAS
13114-27-7
Multi CAS
No
Molecular Formula
C10H13N5O
Molecular Weight
219.240000
Exact Mass
219.112010
SMILES
CC(=CCNC1=NC=NC2=C1NC=N2)CO
InChI
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)
InChIKey
UZKQTCBAMSWPJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
61.02
TPSA
86.72
LogP / Solubility
WLOGP
0.7
MLOGP
0.62
XLogP3
0.7
Consensus LogP
0.67
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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