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CAS 193892-33-0 3-Phenyl-1,2-dihydroacenaphthylene-1,2-diol molecular structure lightbox
CAS RN: 193892-33-0

3-Phenyl-1,2-dihydroacenaphthylene-1,2-diol

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  • Product code: starshine_CAS193892-33-0
  • Purity/Analytical Methods: >99.0%
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193892-33-0 / (1R,2S)-3-phenyl-1,2-dihydroacenaphthylene-1,2-diol

Standard CAS: 193892-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193892-33-0
Multi CAS
No
Molecular Formula
C18H14O2
Molecular Weight
262.300000
Exact Mass
262.099380
SMILES
C1=CC=C(C=C1)C2=C3[C@@H]([C@@H](C4=CC=CC(=C43)C=C2)O)O
InChI
InChI=1S/C18H14O2/c19-17-14-8-4-7-12-9-10-13(11-5-2-1-3-6-11)16(15(12)14)18(17)20/h1-10,17-20H/t17-,18+/m1/s1
InChIKey
NRNGMUBGJNCBDO-MSOLQXFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
79.3
TPSA
40.46

LogP / Solubility

WLOGP
3.59
MLOGP
3.16
XLogP3
2.9
Consensus LogP
3.22
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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