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Details of : 10-Acetoxy-1-homovaltrate hydrin
Canonical Smiles : C1=C(C2=C[C@@H]([C@@]([C@H]2[C@@H](O1)OC(=O)C[C@H](C)CC)(COC(=O)C)O)OC(=O)CC(C)C)COC(=O)C
Inchi Key : VJPHRAFHYZGASA-RRCMRMCZNA-N
IUPAC :
Pubchem ID :
Smiles : CC[C@@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)C)[C@](O)(COC(C)=O)[C@H]21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 496.23
Volume : 495.927
Density : 1.001
nHA : 10
nHD : 1
nRot : 15
nRing : 2
Max Ring : 9
nHet: 10
fChar : 0
nRig : 14
Flexibility : 1.071
Stereo Centers : 5
TPSA : 134.66
logS : -3.913
logP: 3.314
logD7.4 : 1.945
ABSORPTION
Caco-2 Permeability : -4.646
MDCK Permeability : 0.0000516657
Pgp-inhibitor : 0.998
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.88
F30% : 0.999
DISTRIBUTION
PPB : 0.591157
VD : 1.242
BBB Penetration : 0.896
Fu : 0.268888
METABOLISM
CYP 1A2 inhibitor : 0.106
CYP 1A2 substrate : 0.031
CYP 2C19 inhibitor : 0.126
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.554
CYP 2C9 substrate : 0.02
CYP 2D6 inhibitor : 0.331
CYP 2D6 substrate : 0.023
CYP 3A4 inhibitor : 0.549
CYP 3A4 substrate : 0.266
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MEDICINAL CHEMISTRY
QED : 0.336
SAscore : 4.828
Fsp : 0.68
MCE-18 : 43.81
NPscore : 2.307
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.208
H-HT : 0.79
DILI : 0.813
AMES Toxicity : 0.994
Rat Oral Acute Toxicity : 0.786
FDAMDD : 0.923
Skin Sensitization : 0.952
Carcinogencity : 0.935
Eye Corrosion : 0.007
Eye Irritation : 0.042
Respiratory Toxicity : 0.902
Bioconcentration Factor : 0.543
IGC50 : 3.771
LC50FM : 6.118
LC50DM : 6.718
NR-AR : 0.165
NR-AR-LBD: 0.047
NR-AhR : 0.006
NR-Aromatase : 0.006
NR-ER : 0.221
NR-ER-LBD : 0.108
NR-PPAR-gamma : 0.011
SR-ARE : 0.02
SR-ATAD5 : 0.085
SR-HSE : 0.199
SR-MMP : 0.675
SR-p53 : 0.898
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.935
t1/2 : 0.538
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