Canonical Smiles : Cc1C2Ccc3(C=Cc(=O)C(=C3C2Oc1=O)C)C
Inchi Key : Xjhdmgjurbvlle-Fmbsfynosa-N
IUPAC : (3R,3As,5Ar,9Br)-3,5A,9-Trimethyl-3A,4,5,9B-Tetrahydro-3H-Benzo[G][1]Benzofuran-2,8-Dione
Pubchem ID : 667450
Smiles : CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.13
Volume : 258.152
Density : 0.953
nHA : 3
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 4
TPSA : 43.37
logS : -3.29
logP: 2.533
logD7.4 : 2.355
ABSORPTION
Caco-2 Permeability : -4.718
MDCK Permeability : 0.0000199978
Pgp-inhibitor : 0.157
Pgp-substrate : 0
HIA : 0.003
F20% : 0.032
F30% : 0.002
DISTRIBUTION
PPB : 0.8405
VD : 1.423
BBB Penetration : 0.846
Fu : 0.227974
METABOLISM
CYP 1A2 inhibitor : 0.686
CYP 1A2 substrate : 0.696
CYP 2C19 inhibitor : 0.378
CYP 2C19 substrate : 0.799
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.088
CYP 2D6 inhibitor : 0.259
CYP 2D6 substrate : 0.056
CYP 3A4 inhibitor : 0.845
CYP 3A4 substrate : 0.445
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MEDICINAL CHEMISTRY
QED : 0.616
SAscore : 4.305
Fsp : 0.6
MCE-18 : 47.5
NPscore : 2.884
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.186
DILI : 0.175
AMES Toxicity : 0.053
Rat Oral Acute Toxicity : 0.324
FDAMDD : 0.823
Skin Sensitization : 0.058
Carcinogencity : 0.886
Eye Corrosion : 0.006
Eye Irritation : 0.076
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.738
IGC50 : 4.403
LC50FM : 5.371
LC50DM : 4.83
NR-AR : 0.064
NR-AR-LBD: 0.779
NR-AhR : 0.355
NR-Aromatase : 0.802
NR-ER : 0.054
NR-ER-LBD : 0.663
NR-PPAR-gamma : 0.429
SR-ARE : 0.84
SR-ATAD5 : 0.889
SR-HSE : 0.741
SR-MMP : 0.57
SR-p53 : 0.898
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.791
t1/2 : 0.188
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