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Details of : Malabathrin E
Canonical Smiles : C1C(C(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C(=O)C4(C7C(=O)O5)O3)O)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Inchi Key : FWLIWQBWHQWYFE-UHFFFAOYSA-N
IUPAC :
Pubchem ID : 16170023
Smiles : O=C(OC1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2C2C(=O)C(=O)C34Oc5cc(O)c6c(c5C3C1OC(=O)C24)OC(c1ccc(O)c(O)c1)C(O)C6)c1cc(O)c(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 1178.14
Volume : 1054.95
Density : 1.117
nHA : 30
nHD : 16
nRot : 5
nRing : 12
Max Ring : 19
nHet: 30
fChar : 0
nRig : 75
Flexibility : 0.067
Stereo Centers : 10
TPSA : 507.78
logS : -3.195
logP: 2.387
logD7.4 : 1.03
ABSORPTION
Caco-2 Permeability : -7.259
MDCK Permeability : 0.0000036673
Pgp-inhibitor : 0.734
Pgp-substrate : 0
HIA : 1
F20% : 0.943
F30% : 1
DISTRIBUTION
PPB : 0.862004
VD : 0.238
BBB Penetration : 0
Fu : 0.539874
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.007
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.017
CYP 2C9 inhibitor : 0.222
CYP 2C9 substrate : 0.023
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.06
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.033
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MEDICINAL CHEMISTRY
QED : 0.052
SAscore : 7.414
Fsp : 0.218
MCE-18 : 357.373
NPscore : 1.425
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 2
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.379
DILI : 0.991
AMES Toxicity : 0.054
Rat Oral Acute Toxicity : 0.075
FDAMDD : 0.01
Skin Sensitization : 0.939
Carcinogencity : 0.003
Eye Corrosion : 0.003
Eye Irritation : 0.915
Respiratory Toxicity : 0
Bioconcentration Factor : -0.382
IGC50 : 4.186
LC50FM : 5.948
LC50DM : 6.218
NR-AR : 0
NR-AR-LBD: 0.003
NR-AhR : 0.83
NR-Aromatase : 0.102
NR-ER : 0.31
NR-ER-LBD : 0.865
NR-PPAR-gamma : 0.309
SR-ARE : 0.219
SR-ATAD5 : 0.503
SR-HSE : 0.934
SR-MMP : 0.966
SR-p53 : 0.952
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 12
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.441
t1/2 : 0.734
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