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Details of : 1-Alpha,5-Alpha-Epoxy-Alpha-Guaiene
Canonical Smiles : CC1CCC(CC23C1(O2)CCC3C)C(=C)C
Inchi Key : RGRYQUWGSJPMMK-UHFFFAOYSA-N
IUPAC : 2,8-dimethyl-5-prop-1-en-2-yl-11-oxatricyclo[5.3.1.01,7]undecane
Pubchem ID : 78384887
Smiles : C=C(C)C1CCC(C)C23CCC(C)C2(C1)O3
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 248.481
Density : 0.886
nHA : 1
nHD : 0
nRot : 1
nRing : 3
Max Ring : 8
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0.071
Stereo Centers : 5
TPSA : 12.53
logS : -4.787
logP: 4.275
logD7.4 : 3.987
ABSORPTION
Caco-2 Permeability : -4.552
MDCK Permeability : 0.0000265935
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.003
F30% : 0.019
DISTRIBUTION
PPB : 0.881778
VD : 1.802
BBB Penetration : 0.792
Fu : 0.0708539
METABOLISM
CYP 1A2 inhibitor : 0.118
CYP 1A2 substrate : 0.646
CYP 2C19 inhibitor : 0.114
CYP 2C19 substrate : 0.953
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.548
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.185
CYP 3A4 substrate : 0.523
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MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 4.551
Fsp : 0.867
MCE-18 : 51.571
NPscore : 2.623
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.056
H-HT : 0.578
DILI : 0.024
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.175
FDAMDD : 0.499
Skin Sensitization : 0.272
Carcinogencity : 0.781
Eye Corrosion : 0.003
Eye Irritation : 0.081
Respiratory Toxicity : 0.95
Bioconcentration Factor : 2.86
IGC50 : 3.503
LC50FM : 3.673
LC50DM : 5.608
NR-AR : 0.036
NR-AR-LBD: 0.016
NR-AhR : 0.002
NR-Aromatase : 0.209
NR-ER : 0.08
NR-ER-LBD : 0.535
NR-PPAR-gamma : 0.075
SR-ARE : 0.072
SR-ATAD5 : 0.027
SR-HSE : 0.136
SR-MMP : 0.407
SR-p53 : 0.782
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.366
t1/2 : 0.095
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