CAS RN: 604-99-9
(+)-Normacusine B
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS604-99-9
- Purity/Analytical Methods: >99.0%
604-99-9 / [(1S,12S,14S)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
Basic Information
CAS
604-99-9
Multi CAS
Yes
Molecular Formula
C19H22N2O
Molecular Weight
294.400000
Exact Mass
294.173213
InChI
InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/t13-,15?,17+,18+/m1/s1
InChIKey
VXTDUGOBAOLMED-YQFGMBEVSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
87.68
TPSA
39.26
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
2.1
Consensus LogP
2.6
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10
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- Product Code: starshine_CAS605-14-1
- Purity/Analytical method: >99.0%
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