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Details of : S-Petasitolide-A
Canonical Smiles : C1[C@@H]([C@H]([C@]2([C@@H](C1)C[C@@H]1C(=C(C(=O)O1)C)C2)C)C)OC(=O)/C=C/SC
Inchi Key : HFDMONMBQKMBPO-UHFFFAOYNA-N
IUPAC :
Pubchem ID :
Smiles : CS/C=C/C(=O)O[C@H]1CC[C@H]2Cc3oc(O)c(C)c3C[C@@]2(C)[C@@H]1C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 350.16
Volume : 354.635
Density : 0.987
nHA : 4
nHD : 1
nRot : 4
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 4
TPSA : 59.67
logS : -4.717
logP: 4.687
logD7.4 : 4.528
ABSORPTION
Caco-2 Permeability : -4.714
MDCK Permeability : 0.000015793
Pgp-inhibitor : 0.014
Pgp-substrate : 0.097
HIA : 0.016
F20% : 0.002
F30% : 0.197
DISTRIBUTION
PPB : 0.965694
VD : 0.789
BBB Penetration : 0.342
Fu : 0.0613165
METABOLISM
CYP 1A2 inhibitor : 0.381
CYP 1A2 substrate : 0.329
CYP 2C19 inhibitor : 0.254
CYP 2C19 substrate : 0.586
CYP 2C9 inhibitor : 0.704
CYP 2C9 substrate : 0.941
CYP 2D6 inhibitor : 0.564
CYP 2D6 substrate : 0.617
CYP 3A4 inhibitor : 0.652
CYP 3A4 substrate : 0.489
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MEDICINAL CHEMISTRY
QED : 0.653
SAscore : 4.762
Fsp : 0.632
MCE-18 : 70.323
NPscore : 2.182
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.687
DILI : 0.857
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.149
FDAMDD : 0.39
Skin Sensitization : 0.932
Carcinogencity : 0.7
Eye Corrosion : 0.086
Eye Irritation : 0.148
Respiratory Toxicity : 0.965
Bioconcentration Factor : 1.73
IGC50 : 4.122
LC50FM : 5.268
LC50DM : 5.795
NR-AR : 0.225
NR-AR-LBD: 0.911
NR-AhR : 0.015
NR-Aromatase : 0.888
NR-ER : 0.887
NR-ER-LBD : 0.751
NR-PPAR-gamma : 0.926
SR-ARE : 0.918
SR-ATAD5 : 0.134
SR-HSE : 0.816
SR-MMP : 0.794
SR-p53 : 0.948
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.581
t1/2 : 0.277
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