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CAS 102841-46-3 Moracin P molecular structure lightbox
CAS RN: 102841-46-3

Moracin P

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  • Product code: starshine_CAS102841-46-3
  • Purity/Analytical Methods: >99.0%
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102841-46-3 / 5-[(6R)-6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl]benzene-1,3-diol

CHEMBL380456 | (+/-)-Moracin P | MLS000697568

Standard CAS: 102841-46-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102841-46-3
Multi CAS
Yes
Molecular Formula
C19H18O5
Molecular Weight
326.300000
Exact Mass
326.115424
SMILES
CC1([C@@H](CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C
InChI
InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1
InChIKey
QFUCSEIKNTUPPA-GOSISDBHSA-N
Synonyms
CHEMBL380456 (+/-)-Moracin P MLS000697568 CHEBI:175161 HMS2270K15

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
89.4
TPSA
83.06

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
3.3
Consensus LogP
3.35
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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