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CAS 101246-66-6 PHENSERINE molecular structure lightbox
CAS RN: 101246-66-6

PHENSERINE

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Batchno.20260610 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101246-66-6
  • Purity/Analytical Methods: >99.0%
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101246-66-6 / [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate

Phenserine | (-)-Phenserine | (-)-Eseroline phenylcarbamate

Standard CAS: 101246-66-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101246-66-6
Multi CAS
Yes
Molecular Formula
C20H23N3O2
Molecular Weight
337.400000
Exact Mass
337.179027
SMILES
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C
InChI
InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
InChIKey
PBHFNBQPZCRWQP-QUCCMNQESA-N
Synonyms
Phenserine (-)-Phenserine (-)-Eseroline phenylcarbamate SUE285UG3S N-phenylcarbamoyleseroline

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
99.32
TPSA
44.81

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
2.3
Consensus LogP
3.07
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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