Canonical Smiles : Cc1=C2C(=O)Oc(C2(Ccc1)C)C3=Coc=C3
Inchi Key : Xyyaflhhhzvprn-Gxtwgepzsa-N
IUPAC : (3R,3Ar)-3-(Furan-3-Yl)-3A,7-Dimethyl-3,4,5,6-Tetrahydro-2-Benzofuran-1-One
Pubchem ID : 124039
Smiles : CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.11
Volume : 240.856
Density : 0.964
nHA : 3
nHD : 0
nRot : 1
nRing : 3
Max Ring : 9
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 2
TPSA : 39.44
logS : -3.857
logP: 3.208
logD7.4 : 3.396
ABSORPTION
Caco-2 Permeability : -4.64
MDCK Permeability : 0.0000288674
Pgp-inhibitor : 0.185
Pgp-substrate : 0.009
HIA : 0.006
F20% : 0.317
F30% : 0.024
DISTRIBUTION
PPB : 0.948872
VD : 2.519
BBB Penetration : 0.025
Fu : 0.0576679
METABOLISM
CYP 1A2 inhibitor : 0.903
CYP 1A2 substrate : 0.768
CYP 2C19 inhibitor : 0.958
CYP 2C19 substrate : 0.533
CYP 2C9 inhibitor : 0.899
CYP 2C9 substrate : 0.178
CYP 2D6 inhibitor : 0.757
CYP 2D6 substrate : 0.361
CYP 3A4 inhibitor : 0.84
CYP 3A4 substrate : 0.363
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MEDICINAL CHEMISTRY
QED : 0.697
SAscore : 3.89
Fsp : 0.5
MCE-18 : 59.095
NPscore : 2.78
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.096
DILI : 0.223
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.909
FDAMDD : 0.189
Skin Sensitization : 0.099
Carcinogencity : 0.807
Eye Corrosion : 0.044
Eye Irritation : 0.841
Respiratory Toxicity : 0.958
Bioconcentration Factor : 0.85
IGC50 : 2.93
LC50FM : 4.591
LC50DM : 5.507
NR-AR : 0.58
NR-AR-LBD: 0.022
NR-AhR : 0.125
NR-Aromatase : 0.395
NR-ER : 0.54
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.18
SR-ARE : 0.099
SR-ATAD5 : 0.026
SR-HSE : 0.045
SR-MMP : 0.086
SR-p53 : 0.503
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.588
t1/2 : 0.367
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