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CAS 151872-44-5 N-METHYLFULLEROPYRROLIDINE molecular structure lightbox
CAS RN: 151872-44-5

N-METHYLFULLEROPYRROLIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS151872-44-5
  • Purity/Analytical Methods: >99.0%
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151872-44-5 / N-METHYLFULLEROPYRROLIDINE

Standard CAS: 151872-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151872-44-5
Multi CAS
No
Molecular Formula
C63H7N
Molecular Weight
777.700000
Exact Mass
777.057849
SMILES
CN1CC23C4=C5C6=C7C4=C8C9=C4C%10=C%11C%12=C%13C%10=C%10C9=C7C7=C9C6=C6C%14=C9C9=C%15C(=C%13C9=C%107)C7=C%12C9=C%10C7=C7C%15=C%14C%12=C7C7=C%10C%10=C%13C9=C%11C9=C4C8=C2C(=C%139)C2=C%10C7=C4C%12=C6C5=C4C32C1
InChI
InChI=1S/C63H7N/c1-64-2-62-58-51-44-32-24-15-6-4-5-7-10(6)19-26(24)34-35-27(19)25-16(7)18-14-9(5)12-11-8(4)13-17(15)30(32)38-36-22(13)20(11)28-29-21(12)23(14)37-39-31(18)33(25)45-47(35)56(55(58)46(34)44)59-52(45)50(39)54-43(37)41(29)48-40(28)42(36)53(49(38)51)60(62)57(48)61(54)63(59,62)3-64/h2-3H2,1H3
InChIKey
BYIDVSOOZTZTQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
58
Fraction Csp3
0.08
H-bond acceptors
1
Molar refractivity
271.37
TPSA
3.24

LogP / Solubility

WLOGP
16.24
MLOGP
14.36
XLogP3
15.9
Consensus LogP
15.5
Log S (ESOL)
-15.56
Class (ESOL)
Insoluble
Log S (Ali)
-17.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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