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CAS 17397-93-2 TanshinoneIIB molecular structure lightbox
CAS RN: 17397-93-2

TanshinoneIIB

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  • Product code: starshine_CAS17397-93-2
  • Purity/Analytical Methods: >99.0%
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17397-93-2 / 6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

Standard CAS: 17397-93-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17397-93-2
Multi CAS
No
Molecular Formula
C19H18O4
Molecular Weight
310.300000
Exact Mass
310.120509
SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO
InChI
InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m1/s1
InChIKey
XDUXBBDRILEIEZ-LJQANCHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.37
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.92
TPSA
67.51

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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