Canonical Smiles : CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCN(C)C)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O)O
Inchi Key : DFWGCIXETBOHIZ-PGZZPKRCSA-N
IUPAC : [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[4-[2-(dimethylamino)ethyl]phenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
Pubchem ID : 102147103
Smiles : CC1OC(Oc2ccc(CCN(C)C)cc2)C(O)C(OC2OC(COC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 603.27
Volume : 597.104
Density : 1.01
nHA : 12
nHD : 5
nRot : 12
nRing : 4
Max Ring : 6
nHet: 12
fChar : 0
nRig : 26
Flexibility : 0.462
Stereo Centers : 10
TPSA : 167.61
logS : -2.533
logP: 1.675
logD7.4 : 1.938
ABSORPTION
Caco-2 Permeability : -5.537
MDCK Permeability : 0.00010595
Pgp-inhibitor : 0.009
Pgp-substrate : 0.855
HIA : 0.976
F20% : 0.659
F30% : 0.992
DISTRIBUTION
PPB : 0.830602
VD : 0.419
BBB Penetration : 0.435
Fu : 0.241608
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.936
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.393
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.19
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MEDICINAL CHEMISTRY
QED : 0.174
SAscore : 4.451
Fsp : 0.516
MCE-18 : 92.489
NPscore : 1.273
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 : 0.771
H-HT : 0.106
DILI : 0.019
AMES Toxicity : 0.232
Rat Oral Acute Toxicity : 0.124
FDAMDD : 0.21
Skin Sensitization : 0.357
Carcinogencity : 0.123
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.286
Bioconcentration Factor : 0.826
IGC50 : 4.146
LC50FM : 5.354
LC50DM : 5.874
NR-AR : 0.072
NR-AR-LBD: 0.117
NR-AhR : 0.003
NR-Aromatase : 0.246
NR-ER : 0.183
NR-ER-LBD : 0.132
NR-PPAR-gamma : 0.024
SR-ARE : 0.353
SR-ATAD5 : 0.328
SR-HSE : 0.019
SR-MMP : 0.081
SR-p53 : 0.423
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.519
t1/2 : 0.111
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