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CAS 138644-99-2 (S)-3′-Hydroxy-N-Methylcoclaurine Hydrochloride molecular structure lightbox
CAS RN: 138644-99-2

(S)-3′-Hydroxy-N-Methylcoclaurine Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260626 500μg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS138644-99-2
  • Purity/Analytical Methods: >99.0%
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138644-99-2 / 4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-diol;hydrochloride

Standard CAS: 138644-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138644-99-2
Multi CAS
No
Molecular Formula
C18H22ClNO4
Molecular Weight
351.800000
Exact Mass
351.123736
SMILES
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC.Cl
InChI
InChI=1S/C18H21NO4.ClH/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11;/h3-4,8-10,14,20-22H,5-7H2,1-2H3;1H/t14-;/m0./s1
InChIKey
CMYVVORANBZHOP-UQKRIMTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
94.46
TPSA
73.16

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3.01
Consensus LogP
2.89
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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
Yes
Log Kp (skin permeation)
-2.73

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
No
Synthetic Accessibility
3

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