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CAS 148462-00-4 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-[(4-hydroxyphenyl)methyl]- molecular structure lightbox
CAS RN: 148462-00-4

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

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4 package records0 with current stock1 grade group
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Batchno.20251001 10mg Out of stock Inquiry
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  • Product code: starshine_CAS148462-00-4
  • Purity/Analytical Methods: >99.0%
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148462-00-4 / 3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol

Standard CAS: 148462-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148462-00-4
Multi CAS
No
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
SMILES
C1C(COC2=C1C=CC(=C2)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C16H16O3/c17-14-4-1-11(2-5-14)7-12-8-13-3-6-15(18)9-16(13)19-10-12/h1-6,9,12,17-18H,7-8,10H2
InChIKey
GXMQROMLTBPBKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.61
TPSA
49.69

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
3.4
Consensus LogP
2.95
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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