CAS RN: 12771-68-5
Ancymidol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTA2877
- Purity/Analytical Methods: >98.0%(GC)
12771-68-5 / cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol
Basic Information
CAS
12771-68-5
Multi CAS
No
Molecular Formula
C15H16N2O2
Molecular Weight
256.300000
Exact Mass
256.121178
SMILES
COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O
InChI
InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3
InChIKey
HUTDUHSNJYTCAR-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid; [Merck Index] White to beige granular crystals; [Reference #1]
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.75
TPSA
55.24
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
1.6
Consensus LogP
1.87
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 38 of 38 companies. For more detailed information, please visit ECHA C&L website.
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