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Details of : Deacetylveralosine
Canonical Smiles : C1[C@H](CC2=CC[C@H]3[C@H]([C@@]2(C1)C)CC[C@]1([C@@H]3C[C@H]([C@@H]1[C@@H](C1=NC[C@H](CC1)C)C)OC(=O)C)C)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
Inchi Key : HVBLJFJOQGJVJC-UHFFFAOYNA-N
IUPAC :
Pubchem ID :
Smiles : CC(=O)O[C@@H]1C[C@@H]2[C@H]3CC=C4C[C@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)[C@H]1C(C)C1=NC[C@@H](C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 617.39
Volume : 635.986
Density : 0.971
nHA : 9
nHD : 4
nRot : 7
nRing : 6
Max Ring : 17
nHet: 9
fChar : 0
nRig : 33
Flexibility : 0.212
Stereo Centers : 15
TPSA : 138.04
logS : -4.45
logP: 4.068
logD7.4 : 4.284
ABSORPTION
Caco-2 Permeability : -5.141
MDCK Permeability : 0.0000335141
Pgp-inhibitor : 0.965
Pgp-substrate : 0.25
HIA : 0.025
F20% : 0.006
F30% : 0.016
DISTRIBUTION
PPB : 0.953749
VD : 1.575
BBB Penetration : 0.007
Fu : 0.0235442
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.113
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.662
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.074
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.089
CYP 3A4 inhibitor : 0.661
CYP 3A4 substrate : 0.304
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MEDICINAL CHEMISTRY
QED : 0.261
SAscore : 5.509
Fsp : 0.886
MCE-18 : 109.091
NPscore : 2.682
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.204
H-HT : 0.265
DILI : 0.671
AMES Toxicity : 0.056
Rat Oral Acute Toxicity : 0.401
FDAMDD : 0.911
Skin Sensitization : 0.096
Carcinogencity : 0.393
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.972
Bioconcentration Factor : 1.082
IGC50 : 4.08
LC50FM : 5.383
LC50DM : 4.616
NR-AR : 0.313
NR-AR-LBD: 0.521
NR-AhR : 0.007
NR-Aromatase : 0.26
NR-ER : 0.362
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.021
SR-ARE : 0.548
SR-ATAD5 : 0.024
SR-HSE : 0.017
SR-MMP : 0.512
SR-p53 : 0.887
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 : 1.468
t1/2 : 0.231
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