CAS RN: 1658463-79-6
(3-iodo-1H-indazol-5-yl)methanol
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1658463-79-6
- Purity/Analytical Methods: >99.0%
1658463-79-6 / (3-iodo-2H-indazol-5-yl)methanol
Basic Information
CAS
1658463-79-6
Multi CAS
No
Molecular Formula
C8H7IN2O
Molecular Weight
274.060000
Exact Mass
273.960310
SMILES
C1=CC2=NNC(=C2C=C1CO)I
InChI
InChI=1S/C8H7IN2O/c9-8-6-3-5(4-12)1-2-7(6)10-11-8/h1-3,12H,4H2,(H,10,11)
InChIKey
CCSAPZFQDBZMML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.73
TPSA
48.91
LogP / Solubility
WLOGP
1.66
MLOGP
1.47
XLogP3
1.4
Consensus LogP
1.51
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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