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CAS 103548-82-9 Huperzine B molecular structure lightbox
CAS RN: 103548-82-9

Huperzine B

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  • Product code: starshine_CAS103548-82-9
  • Purity/Analytical Methods: >99.0%
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103548-82-9 / (1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one

16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one | MFCD01716207 | SCHEMBL23853527

Standard CAS: 103548-82-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103548-82-9
Multi CAS
Yes
Molecular Formula
C16H20N2O
Molecular Weight
256.340000
Exact Mass
256.157563
SMILES
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
InChI
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
InChIKey
YYWGABLTRMRUIT-HWWQOWPSSA-N
Synonyms
16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one MFCD01716207 SCHEMBL23853527 CID 3631 Q27094289

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
H-bond acceptors
2
H-bond donors
2
Molar refractivity
75.04
TPSA
44.89

LogP / Solubility

WLOGP
2.09
MLOGP
1.85
XLogP3
0.6
Consensus LogP
1.51
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (50%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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