CAS RN: 1070883-75-8
Phochinenin G
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1070883-75-8
- Purity/Analytical Methods: >99.0%
1070883-75-8 / 3-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-3-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
Phochinenin G | orb1680997 | CHEMBL3965220
Basic Information
CAS
1070883-75-8
Multi CAS
No
Molecular Formula
C30H26O6
Molecular Weight
482.500000
Exact Mass
482.172939
SMILES
COC1=CC2=C(C3=CC(=C(C=C3CC2)O)C4=C(C=C5CCC6=C(C5=C4O)C=CC(=C6)O)OC)C(=C1)O
InChI
InChI=1S/C30H26O6/c1-35-20-10-17-5-4-16-11-24(32)23(14-22(16)27(17)25(33)13-20)29-26(36-2)12-18-6-3-15-9-19(31)7-8-21(15)28(18)30(29)34/h7-14,31-34H,3-6H2,1-2H3
InChIKey
FRNODSBMQDXGBL-UHFFFAOYSA-N
Synonyms
Phochinenin G
orb1680997
CHEMBL3965220
AKOS040762893
F94150
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
137.33
TPSA
99.38
LogP / Solubility
WLOGP
5.72
MLOGP
5.07
XLogP3
5.9
Consensus LogP
5.56
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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