AD-mix-β - CAS 148618-32-0

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Product Information

Canonical SMILES
CC[C@H]1CN2[C@]([H])([C@H](C3C4C=C(OC)C=CC=4N=CC=3)OC3C4C=CC=CC=4C(O[C@H](C4C5C=C(OC)C=CC=5N=CC=4)[C@@]4([H])C[C@@]5(CCN4C[C@@H]5CC)[H])=NN=3)C[C@]1(CC2)[H]
InChI Key
YUCBLVFHJWOYDN-SOBQURILSA-N
MDL
MFCD00198107
Solubility
Insoluble
Packing Groups
Ⅲ

Safety Information

Signal Word
Danger
Precautionary Statement
P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P391-P403+P233-P405-P501
Hazard Statements
H315-H318-H335-H411

Physicochemical Properties

Num. heavy atoms
58
Num. arom. heavy atoms
30
Fraction Csp3
0.46
Num. rotatable bonds
12
Num. H-bond acceptors
10.0
Num. H-bond donors
0.0
Molar Refractivity
236.77
TPSA
94.96 Ų

Lipophilicity

Log Po/w (iLOGP)
6.59
Log Po/w (XLOGP3)
8.79
Log Po/w (WLOGP)
7.81
Log Po/w (MLOGP)
4.89
Log Po/w (SILICOS-IT)
7.41
Consensus Log Po/w
7.1

Pharmacokinetics

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 Inhibitor
Yes
Log Kp (skin permeation)
-4.81 cm/s

Pharmacokinetics

Lipinski
2.0
Ghose
None
Veber
1.0
Egan
1.0
Muegge
3.0
Bioavailability Score
0.17

Medicinal Chemistry

PAINS
0.0 alert
Brenk
0.0 alert: heavy_metal
Leadlikeness
No; 1 violation:MW<3.0
Synthetic Accessibility
8.13
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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