Canonical Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C5C6C7C(C8=C7C9=C(C(=C(C=C9CCC8NC(=O)C)OC)OC)OC)C(=O)C6(C5(C4=O)OC)OC)OC)OC)OC
Inchi Key : HPWDTDJUHQAWMO-UHFFFAOYSA-N
IUPAC : N-(22-acetamido-6,7,8,17,18,27,28,29-octamethoxy-16,19-dioxo-13-nonacyclo[16.14.0.02,17.03,15.04,14.05,10.020,32.021,31.025,30]dotriaconta-4(14),5,7,9,21(31),25,27,29-octaenyl)acetamide
Pubchem ID : 632030
Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C5C6C7C(C8=C7C9=C(C(=C(C=C9CCC8NC(=O)C)OC)OC)OC)C(=O)C6(C5(C4=O)OC)OC)OC)OC)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 798.34
Volume : 788.41
Density : 1.013
nHA : 14
nHD : 0
nRot : 10
nRing : 9
Max Ring : 32
nHet: 14
fChar : 0
nRig : 46
Flexibility : 0.217
Stereo Centers : 12
TPSA : 166.84
logS : -3.741
logP: 1.877
logD7.4 : 2.169
ABSORPTION
Caco-2 Permeability : -5.023
MDCK Permeability : 0.0000629993
Pgp-inhibitor : 1
Pgp-substrate : 0.002
HIA : 0.081
F20% : 0
F30% : 0.188
DISTRIBUTION
PPB : 0.747945
VD : 0.691
BBB Penetration : 0.025
Fu : 0.054479
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.971
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.08
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.214
CYP 3A4 inhibitor : 0.815
CYP 3A4 substrate : 0.959
|
|
MEDICINAL CHEMISTRY
QED : 0.371
SAscore : 6.047
Fsp : 0.591
MCE-18 : 203.971
NPscore : 0.403
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.807
DILI : 0.922
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 1
FDAMDD : 0.798
Skin Sensitization : 0.005
Carcinogencity : 0.011
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.302
Bioconcentration Factor : 3.177
IGC50 : 3.184
LC50FM : 7.648
LC50DM : 7.533
NR-AR : 0.007
NR-AR-LBD: 0.047
NR-AhR : 0.675
NR-Aromatase : 0.824
NR-ER : 0.024
NR-ER-LBD : 0.834
NR-PPAR-gamma : 0.012
SR-ARE : 0.207
SR-ATAD5 : 0.997
SR-HSE : 0.279
SR-MMP : 0.98
SR-p53 : 0.971
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.475
t1/2 : 0.039
|