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CAS 1472-62-4 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol molecular structure lightbox
CAS RN: 1472-62-4

1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250804 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1472-62-4
  • Purity/Analytical Methods: >99.0%
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1472-62-4 / 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

Standard CAS: 1472-62-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1472-62-4
Multi CAS
No
Molecular Formula
C18H21NO3
Molecular Weight
299.400000
Exact Mass
299.152144
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC
InChI
InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3
InChIKey
BOKVLBSSPUTWLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.54
TPSA
52.93

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
3
Consensus LogP
2.81
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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