CAS RN: 1140898-87-8
“BMS-823778(BMS823778)”
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260322 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS1140898-87-8
- Purity/Analytical Methods: >99.0%
1140898-87-8 / 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol;hydrochloride
BMS-823778 | C82R061MZ5 | 1,2,4-Triazolo(4,3-a)pyridine-8-methanol, 3-(1-(4-chlorophenyl)cyclopropyl)-alpha,alpha-dimethyl-, hydrochloride (1:1)
Basic Information
CAS
1140898-87-8
Multi CAS
Yes
Molecular Formula
C18H19Cl2N3O
Molecular Weight
364.300000
Exact Mass
363.090518
SMILES
CC(C)(C1=CC=CN2C1=NN=C2C3(CC3)C4=CC=C(C=C4)Cl)O.Cl
InChI
InChI=1S/C18H18ClN3O.ClH/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12;/h3-8,11,23H,9-10H2,1-2H3;1H
InChIKey
MQBBSMNIRWXALO-UHFFFAOYSA-N
Synonyms
BMS-823778
C82R061MZ5
1,2,4-Triazolo(4,3-a)pyridine-8-methanol, 3-(1-(4-chlorophenyl)cyclopropyl)-alpha,alpha-dimethyl-, hydrochloride (1:1)
RefChem:120748
BMS 823778 hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
96.95
TPSA
50.42
LogP / Solubility
WLOGP
4.11
MLOGP
3.64
XLogP3
4.11
Consensus LogP
3.95
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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