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Details of : Hapepunine-3-O-Alpha-L-Rhamno...Glucopyranoside
Canonical Smiles : CN1[C@@H](CC[C@@H](C1)C)[C@@H](C)[C@@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@@]4([C@H]3CCC12C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O
Inchi Key : VVVJLHOCEURKAP-OWQZGITJSA-N
IUPAC :
Pubchem ID :
Smiles : C[C@H]1CC[C@@H]([C@@H](C)[C@@H]2[C@@H](O)C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CCC32C)N(C)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 737.47
Volume : 745.553
Density : 0.989
nHA : 12
nHD : 7
nRot : 7
nRing : 7
Max Ring : 17
nHet: 12
fChar : 0
nRig : 38
Flexibility : 0.184
Stereo Centers : 21
TPSA : 181.77
logS : -4.238
logP: 3.585
logD7.4 : 3.696
ABSORPTION
Caco-2 Permeability : -5.69
MDCK Permeability : 0.0000837253
Pgp-inhibitor : 0.92
Pgp-substrate : 0.429
HIA : 0.96
F20% : 0.124
F30% : 0.972
DISTRIBUTION
PPB : 0.794767
VD : 0.435
BBB Penetration : 0.006
Fu : 0.115292
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.166
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.807
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.017
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.163
CYP 3A4 inhibitor : 0.033
CYP 3A4 substrate : 0.185
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MEDICINAL CHEMISTRY
QED : 0.189
SAscore : 5.834
Fsp : 0.95
MCE-18 : 132.923
NPscore : 2.508
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 : 0.958
H-HT : 0.235
DILI : 0.232
AMES Toxicity : 0.081
Rat Oral Acute Toxicity : 0.369
FDAMDD : 0.711
Skin Sensitization : 0.922
Carcinogencity : 0.351
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.976
Bioconcentration Factor : 0.883
IGC50 : 3.68
LC50FM : 4.598
LC50DM : 5.404
NR-AR : 0.552
NR-AR-LBD: 0.188
NR-AhR : 0
NR-Aromatase : 0.003
NR-ER : 0.657
NR-ER-LBD : 0.297
NR-PPAR-gamma : 0.006
SR-ARE : 0.247
SR-ATAD5 : 0.099
SR-HSE : 0.009
SR-MMP : 0.62
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.553
t1/2 : 0.614
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