CAS RN: 91431-42-4
Methotrexate
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS91431-42-4
- Purity/Analytical Methods: >99.0%
91431-42-4 / (4-acetyloxy-6-chloro-2,3-dimethoxynaphthalen-1-yl) acetate
Basic Information
CAS
91431-42-4
Multi CAS
No
Molecular Formula
C16H15CLO6
Molecular Weight
338.740000
Exact Mass
338.055716
InChI
InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3
InChIKey
IFWMVQUGSGWCRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
84.68
TPSA
71.06
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
3.2
Consensus LogP
3.18
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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