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CAS 194482-42-3 BenzeneMethanol, 4-hydroxy-3-[(1R)-3-[(1-Methylethyl)aMino]-1-phenylpropyl]- molecular structure lightbox
CAS RN: 194482-42-3

BenzeneMethanol, 4-hydroxy-3-[(1R)-3-[(1-Methylethyl)aMino]-1-phenylpropyl]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260414 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS194482-42-3
  • Purity/Analytical Methods: >99.0%
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194482-42-3 / 4-(hydroxymethyl)-2-[(1R)-1-phenyl-3-(propan-2-ylamino)propyl]phenol

Standard CAS: 194482-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194482-42-3
Multi CAS
No
Molecular Formula
C19H25NO2
Molecular Weight
299.400000
Exact Mass
299.188529
SMILES
CC(C)NCC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O
InChI
InChI=1S/C19H25NO2/c1-14(2)20-11-10-17(16-6-4-3-5-7-16)18-12-15(13-21)8-9-19(18)22/h3-9,12,14,17,20-22H,10-11,13H2,1-2H3/t17-/m1/s1
InChIKey
CCZYBOXFQXWQIF-QGZVFWFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
90.07
TPSA
52.49

LogP / Solubility

WLOGP
3.4
MLOGP
3.01
XLogP3
3.1
Consensus LogP
3.17
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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)
-2.13

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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