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Details of : Androencecalinol
Canonical Smiles : Coc1=C(C=C2C=Ccoc2=C1)C=C
Inchi Key : Nqhvgeqcfzfrti-Uhfffaoysa-N
IUPAC : 6-Ethenyl-7-Methoxy-2H-Chromene
Pubchem ID : 91748878
Smiles : C=Cc1cc2c(cc1OC)OCC=C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 188.08
Volume : 203.394
Density : 0.925
nHA : 2
nHD : 0
nRot : 2
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 18.46
logS : -4.174
logP: 3.341
logD7.4 : 3.116
ABSORPTION
Caco-2 Permeability : -4.752
MDCK Permeability : 0.0000204304
Pgp-inhibitor : 0.969
Pgp-substrate : 0.025
HIA : 0.004
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.94754
VD : 1.409
BBB Penetration : 0.659
Fu : 0.0531636
METABOLISM
CYP 1A2 inhibitor : 0.982
CYP 1A2 substrate : 0.903
CYP 2C19 inhibitor : 0.244
CYP 2C19 substrate : 0.849
CYP 2C9 inhibitor : 0.107
CYP 2C9 substrate : 0.898
CYP 2D6 inhibitor : 0.045
CYP 2D6 substrate : 0.933
CYP 3A4 inhibitor : 0.069
CYP 3A4 substrate : 0.503
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MEDICINAL CHEMISTRY
QED : 0.71
SAscore : 2.945
Fsp : 0.167
MCE-18 : 21.429
NPscore : 1.666
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.586
DILI : 0.683
AMES Toxicity : 0.797
Rat Oral Acute Toxicity : 0.55
FDAMDD : 0.207
Skin Sensitization : 0.931
Carcinogencity : 0.884
Eye Corrosion : 0.056
Eye Irritation : 0.863
Respiratory Toxicity : 0.934
Bioconcentration Factor : 2.591
IGC50 : 3.954
LC50FM : 4.627
LC50DM : 4.889
NR-AR : 0.15
NR-AR-LBD: 0.615
NR-AhR : 0.955
NR-Aromatase : 0.718
NR-ER : 0.19
NR-ER-LBD : 0.175
NR-PPAR-gamma : 0.111
SR-ARE : 0.745
SR-ATAD5 : 0.84
SR-HSE : 0.531
SR-MMP : 0.424
SR-p53 : 0.904
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.419
t1/2 : 0.45
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