Canonical Smiles : Cc1(C2Ccc(C2)C1=O)C
Inchi Key : Zypyebynxwucea-Uhfffaoysa-N
IUPAC : 3,3-Dimethylbicyclo[2.2.1]Heptan-2-One
Pubchem ID : 93073
Smiles : CC1(C)C(=O)C2CCC1C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.1
Volume : 153.261
Density : 0.901
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 2
TPSA : 17.07
logS : -2.435
logP: 2.022
logD7.4 : 2.163
ABSORPTION
Caco-2 Permeability : -4.505
MDCK Permeability : 0.0000257569
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.004
F20% : 0.004
F30% : 0.009
DISTRIBUTION
PPB : 0.720189
VD : 0.94
BBB Penetration : 0.943
Fu : 0.315343
METABOLISM
CYP 1A2 inhibitor : 0.211
CYP 1A2 substrate : 0.877
CYP 2C19 inhibitor : 0.187
CYP 2C19 substrate : 0.887
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.864
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.305
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MEDICINAL CHEMISTRY
QED : 0.5
SAscore : 4.378
Fsp : 0.889
MCE-18 : 32.471
NPscore : 1.895
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.243
DILI : 0.23
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.106
FDAMDD : 0.489
Skin Sensitization : 0.145
Carcinogencity : 0.573
Eye Corrosion : 0.875
Eye Irritation : 0.929
Respiratory Toxicity : 0.909
Bioconcentration Factor : 0.554
IGC50 : 2.605
LC50FM : 3.017
LC50DM : 3.729
NR-AR : 0.102
NR-AR-LBD: 0.004
NR-AhR : 0.012
NR-Aromatase : 0.01
NR-ER : 0.13
NR-ER-LBD : 0.257
NR-PPAR-gamma : 0.227
SR-ARE : 0.017
SR-ATAD5 : 0.006
SR-HSE : 0.011
SR-MMP : 0.088
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.272
t1/2 : 0.493
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