CAS RN: 605-14-1
Serpentinic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251013 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS605-14-1
- Purity/Analytical Methods: >99.0%
605-14-1 / 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylic acid
Basic Information
CAS
605-14-1
Multi CAS
Yes
Molecular Formula
C20H19N2O3
Molecular Weight
335.400000
Exact Mass
335.139567
InChI
InChI=1S/C20H18N2O3/c1-11-15-9-22-7-6-13-12-4-2-3-5-17(12)21-19(13)18(22)8-14(15)16(10-25-11)20(23)24/h2-7,10-11,14-15H,8-9H2,1H3,(H,23,24)/p+1
InChIKey
UFDPRYZHVYKRKM-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
13
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
92.95
TPSA
66.2
LogP / Solubility
WLOGP
2.78
MLOGP
2.47
XLogP3
2.8
Consensus LogP
2.68
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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)
-2.79
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
5
