CAS RN: 518314-64-2
(2-Chloro-5-methylpyridin-3-yl)methanol
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS518314-64-2
- Purity/Analytical Methods: >99.0%
518314-64-2 / (2-chloro-5-methyl-3-pyridinyl)methanol
Basic Information
CAS
518314-64-2
Multi CAS
No
Molecular Formula
C7H8CLNO
Molecular Weight
157.600000
Exact Mass
157.029442
InChI
InChI=1S/C7H8ClNO/c1-5-2-6(4-10)7(8)9-3-5/h2-3,10H,4H2,1H3
InChIKey
ZKCWUUTWVUVPKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.91
TPSA
33.12
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.3
Consensus LogP
1.4
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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