Canonical Smiles : CCC=CC12C3CCN1C4CC2OC35C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C
Inchi Key : XNUWGEPKIOWLHQ-HKDWQUIESA-N
IUPAC : (5Z)-5-[(4R,5S,6S,8R,9R,13S)-9-[(E)-but-1-enyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
Pubchem ID : 9864932
Smiles : CCC=CC12C3CC4C5C(C)=C(c6oc(O)c(C)c6OC)OC5(O3)C1CCN42
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 385.19
Volume : 382.131
Density : 1.008
nHA : 6
nHD : 1
nRot : 4
nRing : 6
Max Ring : 9
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 7
TPSA : 64.3
logS : -4.659
logP: 3.669
logD7.4 : 4.226
ABSORPTION
Caco-2 Permeability : -4.74
MDCK Permeability : 0.000013349
Pgp-inhibitor : 0.605
Pgp-substrate : 0.07
HIA : 0.017
F20% : 0.079
F30% : 0.868
DISTRIBUTION
PPB : 0.851562
VD : 2.097
BBB Penetration : 0.963
Fu : 0.180592
METABOLISM
CYP 1A2 inhibitor : 0.131
CYP 1A2 substrate : 0.758
CYP 2C19 inhibitor : 0.074
CYP 2C19 substrate : 0.802
CYP 2C9 inhibitor : 0.396
CYP 2C9 substrate : 0.202
CYP 2D6 inhibitor : 0.138
CYP 2D6 substrate : 0.574
CYP 3A4 inhibitor : 0.616
CYP 3A4 substrate : 0.834
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MEDICINAL CHEMISTRY
QED : 0.799
SAscore : 7.175
Fsp : 0.636
MCE-18 : 157.5
NPscore : 2.296
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.369
H-HT : 0.735
DILI : 0.058
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.991
FDAMDD : 0.931
Skin Sensitization : 0.138
Carcinogencity : 0.399
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.974
Bioconcentration Factor : 0.776
IGC50 : 2.657
LC50FM : 5.214
LC50DM : 5.771
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.631
NR-Aromatase : 0.008
NR-ER : 0.141
NR-ER-LBD : 0.568
NR-PPAR-gamma : 0.009
SR-ARE : 0.444
SR-ATAD5 : 0.004
SR-HSE : 0.022
SR-MMP : 0.363
SR-p53 : 0.722
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.759
t1/2 : 0.043
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