CAS RN: 1247001-61-1
(S)-1-(1-benzyl-1H-indazol-6-yl)ethane-1,2-diol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260114 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1247001-61-1
- Purity/Analytical Methods: >99.0%
1247001-61-1 / (1S)-1-(1-benzylindazol-6-yl)ethane-1,2-diol
Basic Information
CAS
1247001-61-1
Multi CAS
No
Molecular Formula
C16H16N2O2
Molecular Weight
268.310000
Exact Mass
268.121178
SMILES
C1=CC=C(C=C1)CN2C3=C(C=CC(=C3)[C@@H](CO)O)C=N2
InChI
InChI=1S/C16H16N2O2/c19-11-16(20)13-6-7-14-9-17-18(15(14)8-13)10-12-4-2-1-3-5-12/h1-9,16,19-20H,10-11H2/t16-/m1/s1
InChIKey
LHGBMYWQZPPPHV-MRXNPFEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.32
TPSA
58.28
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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