Canonical Smiles : Cc1(Ccc(O1)C(C)(C)Oc2C(C(C(C(O2)Coc(=O)C(F)(F)F)Oc(=O)C(F)(F)F)Oc(=O)C(F)(F)F)Oc(=O)C(F)(F)F)C=C
Inchi Key : Wjlokmgyfmojbb-Rgmzdykrsa-N
IUPAC : [(2S,3S,4R,5S,6R)-6-[2-(5-Ethenyl-5-Methyloxolan-2-Yl)Propan-2-Yloxy]-3,4,5-Tris[(2,2,2-Trifluoroacetyl)Oxy]Oxan-2-Yl]Methyl 2,2,2-Trifluoroacetate
Pubchem ID : 6428286
Smiles : C=CC1(C)CCC(C(C)(C)OC2OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 716.11
Volume : 562.868
Density : 1.272
nHA : 11
nHD : 0
nRot : 17
nRing : 2
Max Ring : 6
nHet: 23
fChar : 0
nRig : 16
Flexibility : 1.062
Stereo Centers : 7
TPSA : 132.89
logS : -4.938
logP: 4.728
logD7.4 : 4.005
ABSORPTION
Caco-2 Permeability : -4.815
MDCK Permeability : 0.0000166487
Pgp-inhibitor : 1
Pgp-substrate : 0.005
HIA : 0.091
F20% : 0.987
F30% : 0.931
DISTRIBUTION
PPB : 0.974668
VD : 0.969
BBB Penetration : 0.615
Fu : 0.0178175
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.128
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.138
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.016
CYP 2D6 inhibitor : 0.865
CYP 2D6 substrate : 0.102
CYP 3A4 inhibitor : 0.898
CYP 3A4 substrate : 0.351
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MEDICINAL CHEMISTRY
QED : 0.148
SAscore : 5.194
Fsp : 0.75
MCE-18 : 82.571
NPscore : 1.33
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.649
DILI : 0.941
AMES Toxicity : 0.192
Rat Oral Acute Toxicity : 0.897
FDAMDD : 0.015
Skin Sensitization : 0.33
Carcinogencity : 0.561
Eye Corrosion : 0.232
Eye Irritation : 0.044
Respiratory Toxicity : 0.926
Bioconcentration Factor : 1.158
IGC50 : 3.998
LC50FM : 5.423
LC50DM : 6.986
NR-AR : 0.012
NR-AR-LBD: 0.372
NR-AhR : 0.001
NR-Aromatase : 0.58
NR-ER : 0.295
NR-ER-LBD : 0.874
NR-PPAR-gamma : 0.181
SR-ARE : 0.611
SR-ATAD5 : 0.029
SR-HSE : 0.054
SR-MMP : 0.287
SR-p53 : 0.703
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 3
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 2.377
t1/2 : 0.002
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