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CAS 110011-77-3 ACOFORESTININE molecular structure lightbox
CAS RN: 110011-77-3

ACOFORESTININE

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  • Product code: starshine_CAS110011-77-3
  • Purity/Analytical Methods: >99.0%
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110011-77-3 / [8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

orb1690899

Standard CAS: 110011-77-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110011-77-3
Multi CAS
Yes
Molecular Formula
C35H51NO10
Molecular Weight
645.800000
Exact Mass
645.351297
SMILES
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OCC)OC)OC)O)COC
InChI
InChI=1S/C35H51NO10/c1-8-36-17-32(18-40-3)22(37)14-23(42-5)35-21-15-33(39)24(43-6)16-34(45-9-2,26(29(35)36)27(44-7)28(32)35)25(21)30(33)46-31(38)19-10-12-20(41-4)13-11-19/h10-13,21-30,37,39H,8-9,14-18H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35?/m1/s1
InChIKey
YBCOIJNAMJAFSO-GHAFOEGDSA-N
Synonyms
orb1690899

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
2
Molar refractivity
165.49
TPSA
125.38

LogP / Solubility

WLOGP
2.16
MLOGP
1.95
XLogP3
1.6
Consensus LogP
1.9
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.13

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
10

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